Sample records for chemical potential equalization

The ionization potential of organic homologs can be expressed as I_p=(∑X_i)/(a+bn).Here,X_i is the electronegativity(the average energy of valence electrons in a ground-state free atom)of the ith atomin an organic homologous molecule;n,the number of repeating units in the molecule;and(a+bn),the electronmoving range in the molecule orbit.The results of linear regression analysis show that the correlationcoefficients r are all "excellent"(r>0.990)for the 146 sets of photo electron spectroscopy data of 42 organichomologous series.

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potentialequalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

Jarzynski's equality [1] allows us to investigate free energy landscapes (FELs) by constructing distributions of work performed on a system from an initial ensemble of states to final states. This work is experimentally measured by extension-versus-force (EVF) curves. We proposed a new approach that enables us to reconstruct such FELs without necessity of measuring EVF curves. We proved that any free energy changes could be computed by measuring the fluctuations of a harmonic external potential in final states. The main assumption of our proof is that one should probably treat a potential's minimum {\\lambda} (thought to be control parameter) and time in separate and independent manners. We recovered Jarzynski's equality from the introduction of a double Heaviside function. We then applied the approach in molecular dynamics (MD) simulations to compute the free energy barrier of breaking DNA base pairs (bps). The free energy barrier for breaking a CG bp in our simulations is identified as 1.7 +/- 0.2 kcal/mol t...

The potential impact of the proposed Equal Rights Amendment (ERA) can be measured in areas such as alimony, child support, child custody, property ownership, divorce and rights of consortium. Statutes which use sex as the sole criterion would be unconstitutional. (Author)

We propose a general description of electrically induced resonances (EIR) in metamaterials (MMs) comprising subwavelength unit cells. Based on classical electrodynamics, we found that EIR is governed by an equal-potential effect. Our theory accounts for the EIR phenomena and can give a renewed...... definition of the effective electric field and hence effective permittivity for MMs made of either dielectrics or metals as well as combinations thereof. The EIR, inherent to the periodic structures, may be the unifying origin of recently observed anomalous electromagnetic phenomena, e.g. the enhanced...

We show how to include a chemicalpotential \\mu in perfect lattice actions. It turns out that the standard procedure of multiplying the quark fields \\Psi, an example, the case of free fermions with chemicalpotential is worked out explicitly. Even after truncation, cut-off effects in the pressure and the baryon density are small. Using a (quasi-)perfect action, numerical QCD simulations for non-zero chemicalpotential become more powerful, because coarse lattices are sufficient for extracting continuum physics.

Based on the rainbow-ladder approximation of the Dyson-Schwinger equations and the assumption of the analyticity of the fermion-boson vertex in the neighborhood of zero chemicalpotential (μ = 0) and neglecting the μ-dependence of the dressed gluon propagator, we apply the method in [Phys. Rev. C 71 (2005) 015205] of studying the dressed quark propagator at finite chemicalpotential to prove that the general fermion-boson vertex at finite μ can also be obtained from the one at μ=0 by a simple shift of variables. Using this result we extend the results of [Phys. Lett. B 420 (1998) 267] to the situation of finite chemicalpotential and show that under the approximations we have taken, the Gell-Mann-Oakes-Renner relation also holds at finite chemicalpotential.

Partition functions of two different matrix models for QCD with chemicalpotential are computed for an arbitrary number of quark and complex conjugate anti-quark flavors. In the large-N limit of weak nonhermiticity complete agreement is found between the two models. This supports the universality of such fermionic partition functions, that is of products of characteristic polynomials in the complex plane. In the strong nonhermiticity limit agreement is found for an equal number of quark and conjugate flavours. For a general flavor content the equality of partition functions holds only for small chemicalpotential. The chiral phase transition is analyzed for an arbitrary number of quarks, where the free energy presents a discontinuity of first order at a critical chemicalpotential. In the case of nondegenerate flavors there is first order phase transition for each separate mass scale.

@@ A supersymmetric technique for the bound-state solutions of the s-wave Klein-Gordon equation with equal scalar and vector standard Eckart-type potential is proposed. Its exact solutions are obtained. Possible generalization of our approach is outlined.

Full Text Available We report our recent results on the QCD phase diagram obtained from the lattice QCD simulation. The location of the phase boundary between hadronic and QGP phases in the two-flavor QCD phase diagram is investigated. The imaginary chemicalpotential approach is employed, which is based on Monte Carlo simulations of the QCD with imaginary chemicalpotential and analytic continuation to the real chemicalpotential region.

In this paper, a concept, the chemicalpotential of vacancies in metal crystals, has been derived from the partial mole free energy of vacancies based on a model of an atom-vacancy binary solution.For a pure metal crystal containing the mole concentration of vacancies, Cv and it's value in thermal equilibrium,C0, at temperature T the chemicalpotential can be expressed respectively as: μ v(Cv)=RT[1+1n(C√Co)]and μ v (Co)=RT The second term in μ v(Cv) is the chemicalpotential of the vacancies referred to the standardstate concentration given by J. P. Hirth [1] and first term is the standard-state one presented in this paper.

In this contribution we investigate the phase diagram of QCD in the presence of an isospin chemicalpotential. To alleviate the infrared problems of the theory associated with pion condensation, we introduce the pionic source as an infrared regulator. We discuss various methods to extrapolate the results to vanishing pionic source, including a novel method based on the singular value spectrum of the massive Dirac operator, a leading-order reweighting and a spline Monte-Carlo fit. Our main results concern the phase transition boundary between the normal and the pion condensation phases and the chiral/deconfinement transition temperature as a function of the chemicalpotential. In addition, we perform a quantitative comparison between our direct results and a Taylor-expansion obtained at zero chemicalpotential to assess the applicability range of the latter.

This study compared the extent of twitch and M-wave potentiation (POT) between voluntary and stimulated quadriceps contractions performed at the same intensity. Sixteen healthy men completed 10-s isometric knee extensions at 40% of the maximal voluntary contraction torque under electrical stimulation and voluntary conditions. Single stimuli were delivered to the femoral nerve to evoke twitches before (PRE) and from 3 to 600 s after the end of each conditioning contraction. Changes in twitch contractile properties and M-wave characteristics were compared between the conditions. The extent of twitch peak torque POT was smaller for the stimulated (122+/-20% of PRE) than for the voluntary condition (133+/-20% of PRE). The magnitude of POT for the maximal rate of twitch torque development was also smaller for the stimulated trial. Rectus femoris M-wave amplitude was potentiated by the voluntary but not by the stimulated contraction. It was concluded that stimulated contractions resulted in smaller twitch and M-wave POT than voluntary contractions, despite equivalent torque output and duration. The spatially and temporally fixed recruitment of motor units with electrical stimulation and therefore the lower number of activated motor units compared with voluntary actions of equal intensity could explain the present findings.

We give a prescription how to include a chemicalpotential \\mu into a general lattice action. This inclusion does not cause any lattice artifacts. Hence its application to an improved - or even perfect - action at \\mu =0 yields an improved resp. perfect action at arbitrary \\mu. For short-ranged improved actions, a good scaling behavior holds over a wide region, and the upper bound for the baryon density - which is known for the standard lattice actions - can be exceeded.

Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

Considering the direct correlation between charge transfer and heat of adsorption, we have equated the isosteric heat of adsorption () with Nalewajski's charge transfer equation involving equalized electronegativities and chemical hardness given in the literature. The equation is then tested and compared with the experimental heat of adsorption values of organic molecules over zeolites given in the literature with the average percentage deviation of 15.9. Other similar types of equations of charge transfer affinity are also tested. Various semi-empirical equations based on Barrer's approach of the determination of and neural network method have been proposed, tested and compared for the first time.

Donald Saari conjectured that the N-body motion with constant configurational measure is a motion with fixed shape. We will show that this conjecture is true for planar equal-mass three-body problem under the strong force potential $\\sum 1/r_{ij}^2$.

The solutions of the Klein-Gordon equation with equal scalar and vector harmonic oscillator plus inverse quadratic potential for S-waves have been presented using the Nikiforov-Uvarov method. The bound state energy eigenvalues and the corresponding un-normalized eigenfunctions are obtained in terms of the Laguerre polynomials.

The dual observables as order parameters for center symmetry are tested at finite isospin chemicalpotential $\\mu_I$ in a Polyakov-loop enhanced chiral model of QCD with physical quark masses. As a counterpart of the dressed Polyakov-loop, the first Fourier moment of pion condensate is introduced for $\\mu_I>{m_\\pi}/{2}$ under the temporal twisted boundary conditions for quarks. We demonstrate that this dual condensate exhibits the similar temperature dependence as the conventional Polyakov-loop. We confirm that its rapid increase with $T$ is driven by the evaporating of pion condensation. On the other hand, the dressed Polyakov-loop shows abnormal thermal behavior, which even decreases with $T$ at low temperatures due to the influence of pion condensate. We thus argue that in QCD the critical temperature extracting from a dual observable may have nothing to do with the quark confinement-deconfinement transition if the quark mass is very small.

Recently, holographic techniques have been used to study the thermal properties of Script N = 2 super-Yang-Mills theory, with gauge group SU(Nc) and coupled to Nf coupling. Here we consider the phase diagram as a function of temperature and baryon chemicalpotential μb. For fixed μb transitions separating a region with vanishing baryon density and one with nonzero density. For fixed μb>Nc Mq there is no phase transition as a function of the temperature and the baryon density is always nonzero. We also compare the present results for the grand canonical ensemble with those for canonical ensemble in which the baryon density is held fixed [1].

An isothermal endoreversible chemical engine operating between the finite potential capacity high-chemical-potential reservoir and the infinite potential capacity low-chemical-potential reservoir has been studied in this work.Optimal control theory was applied to determine the optimal cycle configurations corresponding to the maximum work output per cycle for the fixed total cycle time and a universal mass transfer law.Analyses of special examples showed that the optimal cycle configuration with the mass transfer law g∝△μ,where△μis the chemicalpotential difference,is an isothermal endoreversible chemical engine cycle,in which the chemicalpotential(or the concentration) of the key component in the working substance of low-chemical-potential side is a constant,while the chemicalpotentials(or the concentrations) of the key component in the finite potential capacity high-chemical-potential reservoir and the corresponding side working substance change nonlinearly with time,and the difference of the chemicalpotentials(or the ratio of the concentrations) of the key component between the high-chemical-potential reservoir and the working substance is a constant.While the optimal cycle configuration with the mass transfer law g∝△μc,where △μc is the concentration difference,is different from that with the mass transfer law g∝△μ significantly.When the high-chemical-potential reservoir is also an infinite potential capacity chemicalpotential reservoir,the optimal cycle configuration of the isothermal endoreversible chemical engine consists of two constant chemicalpotential branches and two instantaneous constant mass-flux branches,which is independent of the mass transfer law.The object studied in this paper is general,and the results can provide some guidelines for optimal design and operation of real chemical engines.

Based on the Ward-Takahashi identity at finite chemicalpotential and Lorentz structure analysis, we generalize the Ball-Chiu vertex to the case of nonzero chemicalpotential and obtain the general form of the fermionboson vertex in QED at finite chemicalpotential.

An expression for the chemicalpotential in the Gibbs ensemble is derived. For finite system sizes this expression for the chemicalpotential differs system-atically from Widom's test particle insertion method for the N, V, T ensemble. In order to compare these two methods for calculating the chemic

@@ With overheated construction all over the country, China's GDP continued its fast growth in the first half. After suffering an explosion at a Jilin aniline facility, another explosion at Cangzhou TDI and a big outbreak of water pollution at Wuxi, the chemical raw materials and chemical manufacturing sectors are getting strict supervision from the central government.

Chemicalpotential and internal energy of a noninteracting Fermi gas at low temperature are evaluated using the Sommerfeld method in the fractional-dimensional space. When temperature increases, the chemicalpotential decreases below the Fermi energy for any dimension equal to 2 and above due to the small entropy, while it increases above the Fermi energy for dimensions below 2 as a result of high entropy. The ranges of validity of the truncated series expansions of these quantities are extended from low to intermediate temperature regime as well as from high to relatively low density regime by using the Pad ́e approximant technique.

Chemicalpotential is an effective way to drive phase transition or express wettability. In this letter, we present a chemical-potential-based lattice Boltzmann model to simulate multiphase flows. The nonideal force is directly evaluated by a chemicalpotential. The model theoretically satisfies thermodynamics and Galilean invariance. The computational efficiency is improved owing to avoiding the calculation of pressure tensor. We have derived several chemicalpotentials of the popular equations of state from the free-energy density function. An effective chemical-potential boundary condition is implemented to investigate the wettability of a solid surface. Remarkably, the numerical results show that the contact angle can be linearly tuned by the surface chemicalpotential.

Abstract: Purpose: We want to contribute to the evaluation of Chinese research, focusing on contributions in top journals. Design/methodology/approach: Using a Mann-Whitney test we investigate if contributions in Nature, Science or the Proceedings of the National Academy of Sciences of the United States of America (PNAS) by Chinese or American authors only, i.e. articles for which all authors have a Chinese or an American address, have a different citation potential. Findings: There is no rea...

By differentiating the inverse dressed quark propagator at finite chemicalpotential μ with respect to μ, the linear response of the dressed quark propagator to the chemicalpotential can be obtained. From this we extract a modelindependent formula for the linear chemicalpotential dependence of the in-medium two-quark condensate and show by two independent methods (explicit calculation and Lorentz covariance arguments) that the first-order contribution in μto the in-medium two-quark condensate vanishes identically. Therefore if one wants to study the in-medium two-quark condensate one should expand to at least the second order in the chemicalpotential μ.

We investigate thermal one-loop effective potentials in multi-flavor models with chemicalpotentials. We study four-dimensional models in which each flavor have different global U(1) charges. Accordingly they have different chemicalpotentials. We call these "non-uniform chemicalpotentials," which are organized into a diagonal matrix \\mu. The mass matrix at a vacuum does not commute with \\mu. We find that the effective potential is divided into three parts. The first part is the Coleman-Weinberg potential. The UV divergence resides only in this part. The second is the correction to the Coleman-Weinberg potential that is independent of temperature, and the third depends on both temperature and \\mu. Our result is a generalization of the thermal potentials in previous studies for models with single and multi-flavors with (uniform) chemicalpotentials and reproduces all the known results correctly.

A method for obtaining the low chemicalpotential dependence of the dressed quark propagator from an effective quark-quark interaction model is developed.Of particular interest here is to give a general recipe to find without arbitrariness the solution representing the “Wigner”phase at non-zero chemicalpotential for the purpose of studying QCD phase structure.

A method for obtaining the low chemicalpotential dependence of the dressed quark propagator from an effective quark-quark interaction model is developed. Of particular interest here is to give a generalrecipe to find without arbitrariness the solution representing the "Wigner" phase at non-zero chemicalpotential for the purpose of studying QCD phase structure.

We investigate the phase diagram in the temperature, imaginary chemicalpotential plane for QCD with three degenerate quark flavors using Wilson type fermions. While more expensive than the staggered fermions used in past studies in this area, Wilson fermions can be used safely to simulate systems with three quark flavors. In this talk, we focus on the (pseudo)critical line that extends from $\\mu=0$ in the imaginary chemicalpotential plane, trace it to the Roberge-Weiss line, and determine its location relative to the Roberge-Weiss transition point. In order to smoothly follow the (pseudo)critical line in this plane we perform a multi-histogram reweighting in both temperature and chemicalpotential. To perform reweighting in the chemicalpotential we use the compression formula to compute the determinants exactly. Our results are compatible with the standard scenario.

There have been many questions raised as to the existence of a non-zero chemicalpotential in a system of quasiparticles, such as magnons, which can be created and destroyed in an open system. In this paper, we spell out the reasons that there is, in fact, a non-zero chemicalpotential for magnons, and that it can be determined from magnetic aftereffect experiments.

Three scenario projections for future market potentials of biobased bulk chemicals produced by means of white biotechnology are developed for Europe (EU-25) until the year 2050, and potential nonrenewable energy savings, greenhouse gas emission reduction, and land use consequences are analyzed. These scenarios assume benign, moderate, and disadvantageous conditions for biobased chemicals. The scenario analysis yields a broad range of values for the possible market development of white biotech...

To investigate inclusion formation in each step during steel making process, several samples were taken in different steps of the production of steel at Mobarakeh Steel Co of Esfahan to measure the oxygen chemicalpotential of the molten steel in each stage. The chemical compositions of the inclusions in samples were investigated lby scanning electron microscope. The chemical composition of the slag was analyzed. With the use of thermodynamic calculations and chemical analysis of the melt, at the working temperature, the relationship between dissolved oxygen and other elements were determined. Finally, it was found that there is a close relationship between inclusions formed in each step with the oxygen partial pressure.

There are literally hundreds of polypeptides described in the literature which exhibit fungicide activity. Tens of them have had attempted protection by patent applications but none, as far as we are aware, have found application under real agricultural conditions. The reasons behind may be multiple where the sensitivity to the Sun UV radiation can come in first place. Here we describe a multifunctional glyco-oligomer with 210 kDa which is mainly composed by a 20 kDa polypeptide termed Blad that has been previously shown to be a stable intermediary product of β-conglutin catabolism. This oligomer accumulates exclusively in the cotyledons of Lupinus species, between days 4 and 12 after the onset of germination. Blad-oligomer reveals a plethora of biochemical properties, like lectin and catalytic activities, which are not unusual per si, but are remarkable when found to coexist in the same protein molecule. With this vast range of chemical characteristics, antifungal activity arises almost as a natural consequence. The biological significance and potential technological applications of Blad-oligomer as a plant fungicide to agriculture, its uniqueness stems from being of polypeptidic in nature, and with efficacies which are either equal or greater than the top fungicides currently in the market are addressed.

Persistence in the environment and potential for long-range transport are related since time in the environment is required for transport. A persistent chemical will travel longer distances than a reactive chemical that shares similar chemical properties. Scheringer (1997) has demonstrated the correlation between persistence and transport distance for different organic chemicals. However, this correlation is not sufficiently robust to predict one property from the other. Specific chemicals that are persistent mayor may not exhibit long-range transport potential. Persistence and long-range transport also present different societal concerns. Persistence concerns relate to the undesired possibility that chemicals produced and used now may somehow negatively affect future generations. Long-range transport concerns relate to the undesired presence of chemicals in areas where these compounds have not been used. Environmental policy decisions can be based on either or both considerations depending on the aim of the regulatory program. In this chapter, definitions and methods for quantifying persistence and transport potential of organic chemicals are proposed which will assist in the development of sound regulatory frameworks.

Three scenario projections for future market potentials of biobased bulk chemicals produced by means of white biotechnology are developed for Europe (EU-25) until the year 2050, and potential nonrenewable energy savings, greenhouse gas emission reduction, and land use consequences are analyzed. Thes

We extend the definition of the electronic chemicalpotential (μ{sub e}) and chemical hardness (η{sub e}) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemicalpotential of the electron-reservoir which is, in general, different from the electronic chemicalpotential, μ{sub e}. Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemicalpotential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness.

In this paper we study the properties of media with chiral imbalance parameterized by chiral chemicalpotential. It is shown that depending on the strength of interaction between constituents in the media the chiral chemicalpotential either creates or enhances dynamical chiral symmetry breaking. Thus the chiral chemicalpotential plays a role of the catalyst of dynamical chiral symmetry breaking. Physically this effect results from the appearance of the Fermi surface and additional fermion states on this surface which take part in dynamical chiral symmetry breaking. An interesting conclusion which can be drawn is that at sufficiently small temperature chiral plasma is unstable with respect to condensation of Cooper pairs and dynamical chiral symmetry breaking even for vanishingly small interactions between constituents.

We study the long time behaviour of local observables following a quantum quench in 1+1 dimensional conformal field theories possessing additional conserved charges besides the energy. We show that the expectation value of an arbitrary string of {\\it local} observables supported on a finite interval exponentially approaches an equilibrium value. The equilibrium is characterized by a temperature and chemicalpotentials defined in terms of the quenched state. For an infinite number of commuting conserved charges, the equilibrium ensemble is a generalized Gibbs ensemble (GGE). We compute the thermalization rate in a systematic perturbation in the chemicalpotentials, using a new technique to sum over an infinite number of Feynman diagrams. The above technique also allows us to compute relaxation times for thermal Green's functions in the presence of an arbitrary number of chemicalpotentials. In the context of a higher spin (hs[\\lambda]) holography, the partition function of the final equilibrium GGE is known to...

Using an integration formula recently derived by Conrey, Farmer and Zirnbauer, we calculate the expectation value of the phase factor of the fermion determinant for the staggered lattice QCD action in one dimension. We show that the chemicalpotential can be absorbed into the quark masses; the theory is in the same chiral symmetry class as QCD in three dimensions at zero chemicalpotential. In the limit of a large number of colors and fixed number of lattice points, chiral symmetry is broken spontaneously, and our results are in agreement with expressions based on a chiral Lagrangian. In this limit, the eigenvalues of the Dirac operator are correlated according to random matrix theory for QCD in three dimensions. The discontinuity of the chiral condensate is due to an alternative to the Banks-Casher formula recently discovered for QCD in four dimensions at nonzero chemicalpotential. The effect of temperature on the average phase factor is discussed in a schematic random matrix model.

A number of design and development methods, including participatory design and agile software development, are premised on an underlying assumption of equality amongst relevant stakeholders such as designers, developers, product owners, and end users. Equality, however, is not a straightforwardly...... an ethnography conducted during the workshop, including location, cultural and classroom hierarchies, gender, “girl games”, stakeholders and boundaries, and risk mitigation....

The calculation of chemicalpotential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemicalpotential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.

The calculation of chemicalpotential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemicalpotential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.

The classical picture of the force on a capacitor assumes a large density of electronic states, such that the electrochemical potential of charges added to the capacitor is given by the external electrostatic potential and the capacitance is determined purely by geometry. Here we consider capacitively driven motion of a nano-mechanical resonator with a low density of states, in which these assumptions can break down. We find three leading-order corrections to the classical picture: the first of which is a modulation in the static force due to variation in the internal chemicalpotential; the second and third are changes in the static force and dynamic spring constant due to the rate of change of chemicalpotential, expressed as the quantum (density of states) capacitance. As a demonstration, we study capacitively driven graphene mechanical resonators, where the chemicalpotential is modulated independently of the gate voltage using an applied magnetic field to manipulate the energy of electrons residing in discrete Landau levels. In these devices, we observe large periodic frequency shifts consistent with the three corrections to the classical picture. In devices with extremely low strain and disorder, the first correction term dominates and the resonant frequency closely follows the chemicalpotential. The theoretical model fits the data with only one adjustable parameter representing disorder-broadening of the Landau levels. The underlying electromechanical coupling mechanism is not limited by the particular choice of material, geometry, or mechanism for variation in the chemicalpotential, and can thus be extended to other low-dimensional systems.

Three scenario projections for future market potentials of biobased bulk chemicals produced by means of white biotechnology are developed for Europe (EU-25) until the year 2050, and potential nonrenewable energy savings, greenhouse gas emission reduction, and land use consequences are analyzed. These scenarios assume benign, moderate, and disadvantageous conditions for biobased chemicals. The scenario analysis yields a broad range of values for the possible market development of white biotechnology chemicals, that is, resulting in a share of white biotechnology chemicals relative to all organic chemicals of about 7 (or 5 million tonnes), 17.5 (or 26 million tonnes), or 38% (or 113 million tonnes) in 2050. We conclude that under favorable conditions, white biotechnology enables substantial savings of nonrenewable energy use (NREU) and greenhouse gas (GHG) emissions compared to the energy use of the future production of all organic chemicals from fossil resources. Savings of NREU reach up to 17% for starch crops and up to 31% for lignocellulosic feedstock by 2050, and saving percentages for GHG emissions are in a similar range. Parallel to these environmental benefits, economic advantages of up to 75 billion Euro production cost savings arise.

We calculate the critical temperature $(T_c$) of the electroweak phase transition in the minimal standard model considering simultaneously temperature ($T$) and fermion chemicalpotential ($\\mu_f$) effects over the effective potential. The calculation is performed in the one-loop approximation to the effective potential at non-zero temperature using the real time formalism of the thermal field theory. We show that it exists a fermion chemicalpotential critical value ($\\mu_f^c$) for which the Higgs boson condensate vanishes at T=0. If $T$ and $\\mu_f$ effects are considered simultaneously, it is shown that for $\\mu_f \\geq \\mu_f^c$ then $T_c^2 \\leq 0$, implying that the electroweak phase transition might not take place.

Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, that range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, that influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a Grand-Canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work we propose the C$\\mu$MD method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemicalpotential constant in the region where the process takes place. We have applied the C$\\mu$MD method to the paradigmatic case of urea crystall...

U.S. Environmental Protection Agency — The set of commercially available chemical substances in commerce that may have significant global warming potential (GWP) is not well defined. Although there are...

We investigate jet quenching of virtual gluons and thermalization of a strongly-coupled plasma with a non-zero chemicalpotential via the gauge/gravity duality. By tracking a charged shell falling in an asymptotic AdS$_{d+1}$ background for $d=3$ and $d=4$, which is characterized by the AdS-Reissner-Nordstr\\"om-Vaidya (AdS-RN-Vaidya) geometry, we extract a thermalization time of the medium with a non-zero chemicalpotential. In addition, we study the falling string as the holographic dual of a virtual gluon in the AdS-RN-Vaidya spacetime. The stopping distance of the massless particle representing the tip of the falling string in such a spacetime could reveal the jet quenching of an energetic light probe traversing the medium in the presence of a chemicalpotential. We find that the stopping distance decreases when the chemicalpotential is increased in both AdS-RN and AdS-RN-Vaidya spacetimes, which correspond to the thermalized and thermalizing media respectively. Moreover, we find that the soft gluon with ...

We model the deconfinement phase transition in quantum chromodynamics at nonzero baryon number density and large quark mass by extending the flux tube model (three-state, three-dimensional Potts model) to nonzero chemicalpotential. In a direct numerical simulation we confirm mean-field-theory predictions that the deconfinement transition does not occur in a baryon-rich environment.

The particle-insertion method of Widom (1963) has been widely used in numerical simulations for the purpose of calculating the excess chemicalpotential, mu ex. It is known, however, that values of mu ex obtained by Widom's method are strongly dependent on N, the number of particles in the system. T

We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemicalpotentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemicalpotentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

We investigate jet quenching of virtual gluons and thermalization of a strongly-coupled plasma with a non-zero chemicalpotential via the gauge/gravity duality. By tracking a charged shell falling in an asymptotic AdS{sub d+1} background for d=3 and d=4, which is characterized by the AdS-Reissner-Nordström-Vaidya (AdS-RN-Vaidya) geometry, we extract a thermalization time of the medium with a non-zero chemicalpotential. In addition, we study the falling string as the holographic dual of a virtual gluon in the AdS-RN-Vaidya spacetime. The stopping distance of the massless particle representing the tip of the falling string in such a spacetime could reveal the jet quenching of an energetic light probe traversing the medium in the presence of a chemicalpotential. We find that the stopping distance decreases when the chemicalpotential is increased in both AdS-RN and AdS-RN-Vaidya spacetimes, which correspond to the thermalized and thermalizing media respectively. Moreover, we find that the soft gluon with an energy comparable to the thermalization temperature and chemicalpotential in the medium travels further in the non-equilibrium plasma. The thermalization time obtained here by tracking a falling charged shell does not exhibit, generically, the same qualitative features as the one obtained studying non-local observables. This indicates that — holographically — the definition of thermalization time is observer dependent and there is no unambiguos definition.

We calculate the fermionic dispersion relations in the minimal standard model at finite temperature in presence of non-vanishing chemicalpotentials due to the CP-asymmetric fermionic background. The dispersion relations are calculated for a vacuum expectation value of the Higgs field equal to zero (unbroken electroweak symmetry). The calculation is performed in the real time formalism of the thermal field theory at one-loop order in a general $\\xi$ gauge. The fermionic self-energy is calculated at leading order in temperature and chemicalpotential and this fact permits us to obtain gauge invariant analytical expressions for the dispersion relations.

Entanglement entropy in conformal field theories is known to satisfy a first law. For spherical entangling surfaces, this has been shown to follow via the AdS/CFT correspondence and the holographic prescription for entanglement entropy from the bulk first law for Killing horizons. The bulk first law can be extended to include variations in the cosmological constant Λ, which we established in earlier work. Here we show that this implies an extension of the boundary first law to include varying the number of degrees of freedom of the boundary CFT. The thermodynamic potential conjugate to Λ in the bulk is called the thermodynamic volume and has a simple geometric formula. In the boundary first law it plays the role of a chemicalpotential. For the bulk minimal surface Σ corresponding to a boundary sphere, the thermodynamic volume is found to be proportional to the area of Σ, in agreement with the variation of the known result for entanglement entropy of spheres. The dependence of the CFT chemicalpotential on the entanglement entropy and number of degrees of freedom is similar to how the thermodynamic chemicalpotential of an ideal gas depends on entropy and particle number.

We derive the critical temperature in a nonlocal Nambu-Jona-Lasinio model with the presence of a chiral chemicalpotential. The model we consider uses a form factor derived from recent studies of the gluon propagator in Yang-Mills theory and has the property to fit in excellent way the form factor arising from the instanton liquid picture for the vacuum of the theory. Nambu-Jona-Lasinio model is derived form quantum chromodynamics providing all the constants of the theory without any need for fits. We show that the critical temperature in this case always exists and increases as the square of the chiral chemicalpotential. The expression we obtain for the critical temperature depends on the mass gap that naturally arises from Yang-Mills theory at low-energy as also confirmed by lattice computations.

It is generally believed that the semiclassical AdS$_3$ higher spin gravity could be described by a two dimensional conformal field theory with ${\\cal{W}}$-algebra symmetry in the large central charge limit. In this paper, we study the single interval entanglement entropy on the torus in the CFT with a ${\\cW}_3$ deformation. More generally we develop the monodromy analysis to compute the two-point function of the light operators under a thermal density matrix with a ${\\cW}_3$ chemicalpotential to the leading order. Holographically we compute the probe action of the Wilson line in the background of the spin-3 black hole with a chemicalpotential. We find exact agreement.

We present a construction of an effective Yang-Mills action for QCD, from the expansion of the fermionic determinant in terms of powers of the chemicalpotential at high temperature, for the case of massless quarks. We analyze this expansion in the perturbative region and find that it gives extra spurious information. We propose for the non-perturbative sector a simplified effective action which, in principle, contains only the relevant information.

The present work considers engineering of the flat band potential, FBP, of metal oxides in a controlled manner. The aim is to minimise the energy losses related to recombination. The related experimental approaches include imposition of a chemically-induced electric field using the phenomena of segregation, diffusion and the formation of multilayer systems. This paper considers several basic phenomena that allow the modification of the surface charge and the space charge at the gas/solid and solid/liquid interfaces.

The thermodynamic singularities of QCD in the plane of complex baryo-chemicalpotential mu are studied. Predictions are made using scaling and universality arguments in the vicinity of the massless quark limit. The results are illustrated by a calculation of complex mu singularities in a random matrix model at finite temperature. Implications for lattice QCD simulations aimed at locating the QCD critical point are discussed.

We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemicalpotentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

Chemicalpotential is a fundamental property for determining thermodynamic equilibria involving exchange of molecules, such as between two phases of molecular systems. Previously, we developed the fast Fourier transform (FFT)-based method for Modeling Atomistic Protein-crowder interactions (FMAP) to calculate excess chemicalpotentials according to the Widom insertion. Intermolecular interaction energies were expressed as correlation functions and evaluated via FFT. Here, we extend this method to calculate liquid-liquid phase equilibria of macromolecular solutions. Chemicalpotentials are calculated by FMAP over a wide range of molecular densities, and the condition for coexistence of low- and high-density phases is determined by the Maxwell equal-area rule. When benchmarked on Lennard-Jones fluids, our method produces an accurate phase diagram at 18% of the computational cost of the current best method. Importantly, the gain in computational speed increases dramatically as the molecules become more complex, leading to many orders of magnitude in speed up for atomistically represented proteins. We demonstrate the power of FMAP by reporting the first results for the liquid-liquid coexistence curve of γII-crystallin represented at the all-atom level. Our method may thus open the door to accurate determination of phase equilibria for macromolecular mixtures such as protein-protein mixtures and protein-RNA mixtures, that are known to undergo liquid-liquid phase separation, both in vitro and in vivo.

We present a single-freeze-out model with thermal and geometric parameters dependent on the position within the fireball and use it to describe the rapidity distribution and transverse-momentum spectra of pions, kaons, protons and antiprotons measured at RHIC at \\sqrt{s_NN}=200\\,\\, GeV by BRAHMS. THERMINATOR is used to perform the necessary simulation, which includes all resonance decays. The result of the fit to the data is the expected growth of the baryon and strange chemicalpotentials with the spatial rapidity αpar. The value of the baryon chemicalpotential at αpar ~ 3 is about 200 MeV, i.e. it lies in the range of the highest SPS energies. The chosen geometry of the fireball has a decreasing transverse size as the magnitude of αpar is increased, which also corresponds to decreasing transverse flow. The strange chemicalpotential obtained from the fit to the K+/K- ratio is such that the local strangeness density in the fireball is compatible with zero. The resulting rapidity distribution of net protons are described qualitatively within the statistical approach. As a result of our study, the knowledge of the 'topography' of the fireball is acquired, allowing for other analyses and predictions. Research supported by the Polish Ministry of Education and Science, grants N202 034 32/0918 and 2 P03B 02828.

In the luck egalitarian literature, one influential formulation of luck egalitarianism does not specify whether equalities that do not reflect people’s equivalent exercises of responsibility are bad with regard to inequality. This equivocation gives rise to two competing versions of luck egalitar...

@@ An amendment to the Electoral Law of the National People's Congress and Local People's Congresses of the People's Republic of China granting equal representation in legislative bodies to rural and urban people was ratified by the National People's Congress(NPC),China's top legislature,on March 14.

We construct a hadron-quark two-phase model based on the Walecka-quantum hadrodynamics and the improved Polyakov-Nambu--Jona-Lasinio model with an explicit chemicalpotential dependence of Polyakov-loop potential ($\\mu$PNJL model). With respect to the original PNJL model, the confined-deconfined phase transition is largely affected at low temperature and large chemicalpotential. Using the two-phase model, we investigate the equilibrium transition between hadronic and quark matter at finite chemicalpotentials and temperatures. The numerical results show that the transition boundaries from nuclear to quark matter move towards smaller chemicalpotential (lower density) when the $\\mu$-dependent Polyakov loop potential is taken. In particular, for charge asymmetric matter, we compute the local asymmetry of $u, d$ quarks in the hadron-quark coexisting phase, and analyse the isospin-relevant observables possibly measurable in heavy-ion collision (HIC) experiments. In general new HIC data on the location and proper...

In this paper we propose a method to study the functional renormalization group (FRG) at finite chemicalpotential. The method consists of mapping the FRG equations within the Fermi surface into a differential equation defined on a rectangle with zero boundary conditions. To solve this equation we use an expansion of the potential in a harmonic basis. With this method we determined the phase diagram of a simple Yukawa-type model; as expected, the bosonic fluctuations decrease the strength of the transition.

A class of Polyakov-loop-modified Nambu--Jona-Lasinio (PNJL) models have been used to support a conjecture that numerical simulations of lattice-regularized quantum chromodynamics (QCD) defined with a chiral chemicalpotential can provide information about the existence and location of a critical endpoint in the QCD phase diagram drawn in the plane spanned by baryon chemicalpotential and temperature. That conjecture is challenged by conflicts between the model results and analyses of the same problem using simulations of lattice-regularized QCD (lQCD) and well-constrained Dyson-Schwinger equation (DSE) studies. We find the conflict is resolved in favor of the lQCD and DSE predictions when both a physically-motivated regularization is employed to suppress the contribution of high-momentum quark modes in the definition of the effective potential connected with the PNJL models and the four-fermion coupling in those models does not react strongly to changes in the mean-field that is assumed to mock-up Polyakov l...

We discuss an extension of the instanton-dyon liquid model that includes light quarks at finite chemicalpotential in the center symmetric phase. We develop the model in details for the case of SU_c(2)\\times SU_f(2) by mapping the theory on a 3-dimensional quantum effective theory. We analyze the different phases in the mean-field approximation. We extend this analysis to the general case of SU_c(N_c)\\times SU_f(N_f) and note that the chiral and diquark pairings are always comparable.

We consider bosonic random matrix partition functions at nonzero chemicalpotential and compare the chiral condensate, the baryon number density and the baryon number susceptibility to the result of the corresponding fermionic partition function. We find that as long as results are finite, the phase transition of the fermionic theory persists in the bosonic theory. However, in case that bosonic partition function diverges and has to be regularized, the phase transition of the fermionic theory does not occur in the bosonic theory, and the bosonic theory is always in the broken phase.

We consider the low energy realization of QCD in terms of meson fields when an axial chemicalpotential is present; a situation that may be relevant in heavy ion collisions. We shall demonstrate that the presence of an axial charge constitutes an explicit source of parity breaking. The eigenstates of strong interactions do not have a definite parity and interactions that would otherwise be forbidden compete with the familiar ones. In this work, we first focus on scalars and pseudoscalars that are described by a generalized linear sigma model; and next, we give some hints on how the Vector Meson Dominance model describes the vector sector.

This is a contribution for the Proceedings of the Conference Hot Quarks 2016, held at South Padre Island, Texas, USA, 12-17 September 2016. I briefly review some thermodynamic and baryon transport results obtained from a bottom-up Einstein-Maxwell-Dilaton holographic model engineered to describe the physics of the quark-gluon plasma at finite temperature and baryon density. The results for the equation of state, baryon susceptibilities, and the curvature of the crossover band are in quantitative agreement with the corresponding lattice QCD results with $2+1$ flavors and physical quark masses. Baryon diffusion is predicted to be suppressed by increasing the baryon chemicalpotential.

The carbon dioxide mitigation has been agreed at international level. Besides the efficiency technologies, the recovery of CO{sub 2} from power-plants flue gases is a most innovative approach. This would make available large amounts of CO{sub 2}, either for disposal or for utilisation. The technological and chemical utilisation of carbon dioxide are options whose potential is under evaluation. The Life Cycle Analysis (LCA) study seems to be the most effective tool for their assessment. The two options are considered in this paper and the synthetic methodologies that appear as most likely to be implemented are analysed.

We review the overlap pathology of the Glasgow reweighting method for finite density QCD, and discuss the sampling bias that effects the determination of the ensemble-averaged fugacity polynomial expansion coefficients that form the Grand Canonical Partition function. The expectation of the difference in free energies between canonical partition functions generated with different measures is presented as an indicator of a systematic quark number dependent biasing in the reweighting approach. The advantages of building up an unbiased polynomial expansion for the Grand Canonical Partition function through a series of parallel ensembles generated by reweighting with imaginary chemicalpotentials are then contrasted with addressing the overlap pathology through a secondary reweighting.

This assessment of the potential for production of commodity chemicals from renewable biomass resources is based on (1) a Delphi study with 50 recognized authorities to identify key technical issues relevant to production of chemicals from biomass, and (2) a systems model based on linear programming for a commodity chemicals industry using renewable resources and coal as well as gas and petroleum-derived resources. Results from both parts of the assessment indicate that, in the absence of gas and petroleum, coal undoubtedly would be a major source of chemicals first, followed by biomass. The most attractive biomass resources are wood, agricultural residues, and sugar and starch crops. A reasonable approximation to the current product slate for the petrochemical industry could be manufactured using only renewable resources for feedstocks. Approximately 2.5 quads (10/sup 15/ Btu (1.055 x 10/sup 18/ joules)) per year of oil and gas would be released. Further use of biomass fuels in the industry could release up to an additional 1.5 quads. however, such an industry would be unprofitable under current economic conditions with existing or near-commercial technology. As fossil resources become more expensive and biotechnology becomes more efficient, the economics will be more favorable. Use of the chemicals industry model to evaluate process technologies is demonstrated. Processes are identified which have potential for significant added value to the system if process improvements can be made to improve the economics. Guidelines and recommendations for research and development programs to improve the attractiveness of chemicals from biomass are discussed.

I consider a system of two parallel quantum Hall layers with total filling factor 0 or 1. When the distance between the layers is small enough, electrons and holes in opposite layers can form inter-layer excitons, which have a finite effective mass and interact via a dipole-dipole potential. I present results for the chemicalpotential u of the resulting bosonic system as a function of the exciton concentration n and the interlayer separation d. I show that both u and the interlayer capacitance have an unusual nonmonotonic dependence on d, owing to the interplay between an increasing dipole moment and an increasing effective mass with increasing d. Finally, I discuss the transition between the superfluid and Wigner crystal phases, which is shown to occur at d x n-1/10. Results are derived first via simple intuitive arguments, and then verified with more careful analytic derivations and numeric calculations.

To leading order in perturbation theory, we solve QCD, defined on a small three sphere in the large N and Nf limit, at finite chemicalpotential and map out the phase diagram in the (mu,T) plane. The action of QCD is complex in the presence of a non-zero quark chemicalpotential which results in the sign problem for lattice simulations. In the large N theory, which at low temperatures becomes a conventional unitrary matrix model with a complex action, we find that the dominant contribution to the functional integral comes from complexified gauge field configurations. For this reason the eigenvalues of the Polyakov line lie off the unit circle on a contour in the complex plane. We find at low temperatures that as mu passes one of the quark energy levels there is a third-order Gross-Witten transition from a confined to a deconfined phase and back again giving rise to a rich phase structure. We compare a range of physical observables in the large N theory to those calculated numerically in the theory with N=3. I...

We describe a generic mechanism by which a system of Dirac fermions which carry an additional quantum number (isospin) acquires electric charge when the system is subject to an isospin chemicalpotential and a superposition of a normal magnetic field and a magnetic field which distinguishes the isospin. A nontrivial feature of fermions in the background of such gauge fields is that the electric charge appears due to nonzero isospin chemicalpotential and vice versa. The charge is accumulated since the degeneracies of occupied lowest Landau levels for particles of positive isospin and anti-particles of negative isospin are different. We discuss two physical systems where this phenomenon can be realized. One is monolayer graphene where the isospin is associated with two valleys in the Brillouin zone and the strain-induced pseudo-magnetic field acts differently on charge carriers in different valleys. Another is hot QCD, for which the role of isospin is played by the color of quarks. In the latter case the descr...

Computational life sciences and informatics are inseparably intertwined and they lie at the heart of modern biology, predictive quantitative modeling and high-performance computing. Two of the applied biological disciplines that are poised to benefit from such progress are pharmacology and toxicology. This review will describe in silico chemoinformatics methods such as (quantitative) structure-activity relationship modeling and will overview how chemoinformatic technologies are considered in applied regulatory research. Given the post-genomics era and large-scale repositories of omics data that are available, this review will also address potential applications of in silico techniques in chemical genomics. Chemical genomics utilizes small molecules to explore the complex biological phenomena that may not be not amenable to straightforward genetic approach. The reader will gain the understanding that chemoinformatics stands at the interface of chemistry and biology with enabling systems for mapping, statistical modeling, pattern recognition, imaging and database tools. The great potential of these technologies to help address complex issues in the toxicological sciences is appreciated with the applied goal of the protection of public health.

The problem of holographic thermalization in the framework of Einstein gravity coupled to Born-Infeld nonlinear electrodynamics is investigated. We use equal time twopoint correlation functions and expectation values of Wilson loop operators in the boundary quantum field theory as probes of thermalization, which have dual gravity descriptions in terms of geodesic lengths and minimal area surfaces in the bulk spacetime. The full range of values of the chemicalpotential per temperature ratio on the boundary is explored. The numerical results show that the effect of the charge on the thermalization time is similar to the one obtained with Maxwell electrodynamics, namely the larger the charge the later thermalization occurs. The inverse Born-Infeld parameter, on the other hand, has the opposite effect: the more nonlinear the theory is, the sooner it thermalizes. We also study the thermalization velocity and how the parameters affect the phase transition point separating the thermalization process into an acceler...

This paper tests whether the existence of vocationally oriented tracks within a traditionally academically oriented upper education system reduces socioeconomic inequalities in educational attainment. Based on a statistical model of educational transitions and data on two entire cohorts of Danish...... youth, we find that (1) the vocationally oriented tracks are less socially selective than the traditional academic track; (2) attending the vocationally oriented tracks has a negative effect on the likelihood of enrolling in higher education; and (3) in the aggregate the vocationally oriented tracks...... improve access to lower-tier higher education for low-SES students. These findings point to an interesting paradox in that tracking has adverse effects at the micro-level but equalizes educational opportunities at the macro-level. We also discuss whether similar mechanisms might exist in other educational...

Objectives Reducing health inequalities is an explicit goal of England’s health system. Our aim was to compare the performance of English local administrative areas in reducing socioeconomic inequality in emergency hospital admissions for ambulatory care sensitive chronic conditions. Methods We used local authority area as a stable proxy for health and long-term care administrative geography between 2004/5 and 2011/12. We linked inpatient hospital activity, deprivation, primary care, and population data to small area neighbourhoods (typical population 1500) within administrative areas (typical population 250,000). We measured absolute inequality gradients nationally and within each administrative area using neighbourhood-level linear models of the relationship between national deprivation and age–sex-adjusted emergency admission rates. We assessed local equity performance by comparing local inequality against national inequality to identify areas significantly more or less equal than expected; evaluated stability over time; and identified where equity performance was steadily improving or worsening. We then examined associations between change in socioeconomic inequalities and change in within-area deprivation (gentrification). Finally, we used administrative area-level random and fixed effects models to examine the contribution of primary care to inequalities in admissions. Results Data on 316 administrative areas were included in the analysis. Local inequalities were fairly stable between consecutive years, but 32 areas (10%) showed steadily improving or worsening equity. In the 21 improving areas, the gap between most and least deprived fell by 3.9 admissions per 1000 (six times the fall nationally) between 2004/5 and 2011/12, while in the 11 areas worsening, the gap widened by 2.4. There was no indication that measured improvements in local equity were an artefact of gentrification or that changes in primary care supply or quality contributed to changes in

Halogenated chemical substances are used in a broad array of applications, and new chemical substances are continually being developed and introduced into commerce. While recent research has considerably increased our understanding of the global warming potentials (GWPs) of multiple individual chemical substances, this research inevitably lags behind the development of new chemical substances. There are currently over 200 substances known to have high GWP. Evaluation of schemes to estimate radiative efficiency (RE) based on computational chemistry are useful where no measured IR spectrum is available. This study assesses the reliability of values of RE calculated using computational chemistry techniques for 235 chemical substances against the best available values. Computed vibrational frequency data is used to estimate RE values using several Pinnock-type models, and reasonable agreement with reported values is found. Significant improvement is obtained through scaling of both vibrational frequencies and intensities. The effect of varying the computational method and basis set used to calculate the frequency data is discussed. It is found that the vibrational intensities have a strong dependence on basis set and are largely responsible for differences in computed RE values.

Search for a proper and realistic equation of state (EOS) for strongly interacting matter used in the study of the QCD phase diagram still appears as a challenging problem. Recently, we constructed a hybrid model description for the quark-gluon plasma (QGP) as well as hadron gas (HG) phases where we used an excluded volume model for HG and a thermodynamically consistent quasiparticle model for the QGP phase. The hybrid model suitably describes the recent lattice results of various thermodynamical as well as transport properties of the QCD matter at zero baryon chemicalpotential (μB). In this paper, we extend our investigations further in obtaining the properties of QCD matter at finite value of μB and compare our results with the most recent results of lattice QCD calculation.

Full Text Available A new method implementing molecular dynamics (MD simulations for calculating the reference properties of simple gas hydrates has been proposed. The guest molecules affect interaction between adjacent water molecules distorting the hydrate lattice, which requires diverse values of reference properties for different gas hydrates. We performed simulations to validate the experimental data for determining Δ0, the chemicalpotential difference between water and theoretical empty cavity at the reference state, for structure II type gas hydrates. Simulations have also been used to observe the variation of the hydrate unit cell volume with temperature. All simulations were performed using TIP4P water molecules at the reference temperature and pressure conditions. The values were close to the experimental values obtained by the Lee-Holder model, considering lattice distortion.

We investigate the behavior of entanglement entropy at finite temperature and chemicalpotential for strongly coupled large-N gauge theories in $d$-dimensions ($d\\ge 3$) that are dual to Anti-de Sitter-Reissner-Nordstrom geometries in $(d+1)-$dimensions, in the context of gauge-gravity duality. We develop systematic expansions based on the Ryu-Takayanagi prescription that enable us to derive analytic expressions for entanglement entropy and mutual information in different regimes of interest. Consequently, we identify the specific regions of the bulk geometry that contribute most significantly to the entanglement entropy of the boundary theory at different limits. We define a scale, dubbed as the effective temperature, which determines the behavior of entanglement in different regimes. At high effective temperature, entanglement entropy is dominated by the thermodynamic entropy, however, mutual information subtracts out this contribution and measures the actual quantum entanglement. Finally, we study the enta...

The microscopic spectral density of the QCD Dirac operator at nonzero baryon chemicalpotential for an arbitrary number of quark flavors was derived recently from a random matrix model with the global symmetries of QCD. In this paper we show that these results and extensions thereof can be obtained from the replica limit of a Toda lattice equation. This naturally leads to a factorized form into bosonic and fermionic QCD-like partition functions. In the microscopic limit these partition functions are given by the static limit of a chiral Lagrangian that follows from the symmetry breaking pattern. In particular, we elucidate the role of the singularity of the bosonic partition function in the orthogonal polynomials approach. A detailed discussion of the spectral density for one and two flavors is given.

We study the three-dimensional $U(N)$ Gross-Neveu and CP$^{N-1}$ models in the canonical formalism with fixed $U(1)$ charge. For large-$N$ this is closely related to coupling the models to abelian Chern-Simons in a monopole background. We show that the presence of the imaginary chemicalpotential for the $U(1)$ charge makes the phase structure of the models remarkably similar. We calculate their respective large-$N$ free energy densities and show that they are mapped into each other in a precise way. Intriguingly, the free energy map involves the Bloch-Wigner function and its generalizations introduced by Zagier. We expect that our results are connected to the recently discussed $3d$ bosonization.

Full Text Available Plant-associated bacteria provide important services to host plants. Environmental factors such as cultivar type and pedoclimatic conditions contribute to shape their diversity. However, whether these environmental factors may influence the plant growth promoting (PGP potential of the root-associated bacteria is not widely understood. To address this issue, the diversity and PGP potential of the bacterial assemblage associated with the grapevine root system of different cultivars in three Mediterranean environments along a macrotransect identifying an aridity gradient were assessed by culture-dependent and independent approaches. According to 16S rRNA gene PCR-DGGE, the structure of endosphere and rhizosphere bacterial communities was highly diverse (P=0.03 and was associated with a cultivar/latitudinal/climatic effect. Despite being diverse, the bacterial communities associated with Egyptian grapevines shared a higher similarity with the Tunisian grapevines than those cultivated in North Italy. A similar distribution, according to the cultivar/latitude/aridity gradients, was observed for the cultivable bacteria. Many isolates (23% presented in vitro multiple stress resistance capabilities and PGP activities, the most frequent being auxin synthesis (82%, insoluble phosphate solubilisation (61%, and ammonia production (70%. The comparable numbers and types of potential PGP traits among the three different environmental settings indicate a strong functional homeostasis of beneficial bacteria associated with grape root.

The reaction field for the interaction of a molecule with its identical neighbours is shown to be a major determinant of the chemicalpotential of many dipolar liquids. The electrostatic potential w, derived for immersion of the dipolar molecule in its own kind, and notably comprising solely static and hf permittivities, is equated with the difference between the polar-liquid chemicalpotential and that of an isostructural non-polar hydrocarbon. For all the 26 non-aromatic Onsager liquids for which the requisite data are available, acceptable conformity is established of the vapour pressure calculated from w with that observed, fluorocarbons excepted. If w turns out to be small, vapour pressures of (these 12) dipolars approximate quite closely to those of the isostructural non-polars, as expected. For ketones and nitroalkanes varied-temperature data are available and well reproduced via w: thus calculated vaporization enthalpies equal the observed.

Full Text Available Human sperm samples are very heterogeneous and include a low amount of truly functional gametes. Distinct strategies have been developed to characterize and isolate this specific subpopulation. In this study we have used fluorescence microscopy and fluorescence-activated cell sorting to determine if mitochondrial function, as assessed using mitochondrial-sensitive probes, could be employed as a criterion to obtain more functional sperm from a given ejaculate. We first determined that mitochondrial activity correlated with the quality of distinct human samples, from healthy donors to patients with decreased semen quality. Furthermore, using fluorescence-activated cell sorting to separate sperm with active and inactive mitochondria we found that this was also true within samples. Indeed, sperm with active mitochondria defined a more functional subpopulation, which contained more capacitated and acrosome intact cells, sperm with lower chromatin damage, and, crucially, sperm more able to decondense and participate in early development using both chemical induction and injection into mature bovine oocytes. Furthermore, cell sorting using mitochondrial activity produced a more functional sperm subpopulation than classic swim-up, both in terms of improvement in a variety of functional sperm parameters and in statistical significance. In conclusion, whatever the true biological role of sperm mitochondria in fertilization, mitochondrial activity is a clear hallmark of human sperm functionality.

Human sperm samples are very heterogeneous and include a low amount of truly functional gametes. Distinct strategies have been developed to characterize and isolate this specific subpopulation. In this study we have used fluorescence microscopy and fluorescence-activated cell sorting to determine if mitochondrial function, as assessed using mitochondrial-sensitive probes, could be employed as a criterion to obtain more functional sperm from a given ejaculate. We first determined that mitochondrial activity correlated with the quality of distinct human samples, from healthy donors to patients with decreased semen quality. Furthermore, using fluorescence-activated cell sorting to separate sperm with active and inactive mitochondria we found that this was also true within samples. Indeed, sperm with active mitochondria defined a more functional subpopulation, which contained more capacitated and acrosome intact cells, sperm with lower chromatin damage, and, crucially, sperm more able to decondense and participate in early development using both chemical induction and injection into mature bovine oocytes. Furthermore, cell sorting using mitochondrial activity produced a more functional sperm subpopulation than classic swim-up, both in terms of improvement in a variety of functional sperm parameters and in statistical significance. In conclusion, whatever the true biological role of sperm mitochondria in fertilization, mitochondrial activity is a clear hallmark of human sperm functionality.

Source parameters of nuclear and chemical explosions are often estimated by matching either the corner frequency and spectral level of a single event or the spectral ratio when spectra from two events are available with known source parameters for one. In this study, we propose an alternative method in which waveforms from two or more events can be simultaneously equalized by setting the differential of the processed seismograms at one station from any two individual events to zero. The method involves convolving the equivalent Mueller-Murphy displacement source time function (MMDSTF) of one event with the seismogram of the second event and vice-versa, and then computing their difference seismogram. MMDSTF is computed at the elastic radius including both near and far-field terms. For this method to yield accurate source parameters, an inherent assumption is that green's functions for the any paired events from the source to a receiver are same. In the frequency limit of the seismic data, this is a reasonable assumption and is concluded based on the comparison of green's functions computed for flat-earth models at various source depths ranging from 100m to 1Km. Frequency domain analysis of the initial P wave is, however, sensitive to the depth phase interaction, and if tracked meticulously can help estimating the event depth. We applied this method to the local waveforms recorded from the three SPE shots and precisely determined their yields. These high-frequency seismograms exhibit significant lateral path effects in spectrogram analysis and 3D numerical computations, but the source equalization technique is independent of any variation as long as their instrument characteristics are well preserved. We are currently estimating the uncertainty in the derived source parameters assuming the yields of the SPE shots as unknown. We also collected regional waveforms from 95 NTS explosions at regional stations ALQ, ANMO, CMB, COR, JAS LON, PAS, PFO and RSSD. We are

Entanglement entropy in conformal field theories is known to satisfy a first law. For spherical entangling surfaces, this has been shown to follow via the AdS/CFT correspondence and the holographic prescription for entanglement entropy from the bulk first law for Killing horizons. The bulk first law can be extended to include variations in the cosmological constant $\\Lambda$, which we established in earlier work. Here we show that this implies an extension of the boundary first law to include varying the number of degrees of freedom of the boundary CFT. The thermodynamic potential conjugate to $\\Lambda$ in the bulk is called the thermodynamic volume and has a simple geometric formula. In the boundary first law it plays the role of a chemicalpotential. For the bulk minimal surface $\\Sigma$ corresponding to a boundary sphere, the thermodynamic volume is found to be proportional to the area of $\\Sigma$, in agreement with the variation of the known result for entanglement entropy of spheres. The dependence of th...

A Jointly Gaussian (JG) equalizer is derived for turbo equalization based on an augmented real matrix representation of channel model and a Gaussian approximation of the received symbol sequence. Using matrix inversion lemma and Cholesky decomposition, a lowcomplexity implementation of JG equalizer is also presented. The simulation results and complexity comparison confirm that turbo equalization with JG equalizer has a better performance and a lower complexity than the existing turbo equalization with linear minimum mean squared error equalizer.

We propose a new method for calculating the dressed fermion propagator at finite chemicalpotential in QED3 under the rainbow approximation of Dyson-Schwinger equation. In the above approximation, we show that the dressed fermion propagator at finite chemicalpotentialμ has the form S (p) = iγ. pA (p2) + B (p2) with pμ = (p, p3 + iμ).Using this form of fermion propagator at nonzero chemicalpotential, we investigate the Dyson-Schwinger equation for the dressed fermion propagator at finite chemicalpotential and study the effects of the chemicalpotential on the critical number of the fermion flavors.

In the context of extended phase space thermodynamics and the AdS-CFT correspondence, we consider the chemicalpotential ($\\mu$) dual to the number of colours ($N$) of the boundary gauge theory, in the grand canonical ensemble. By appropriately defining $\\mu$ via densities of thermodynamic quantities, we show that it changes sign precisely at the Hawking-Page transition for AdS-Schwarzschild and RN-AdS black holes in five dimensions, signalling the onset of quantum effects at the transition point. Such behaviour is absent for non-rotating black holes in four dimensions. For Kerr-AdS black holes in four and five dimensions, our analysis points to the fact that $\\mu$ can change sign in the stable black hole region, i.e above the Hawking-Page transition temperature, for a range of angular frequencies. We also analyse AdS black holes in five dimensional Gauss-Bonnet gravity, and find similar features for $\\mu$ as in the Kerr-AdS case.

Full Text Available Due to its adjustable electronic properties and effective excitation of surface plasmons in the infrared and terahertz frequency range, research on graphene has attracted a great deal of attention. Here, we demonstrate that plasmon modes in graphene-coated dielectric nanowire (GNW waveguides can be excited by a monolayer graphene ribbon. What is more the transverse resonant frequency spectrum of the GNW can be flexibly tuned by adjusting the chemicalpotential of graphene, and amplitude of the resonance peak varies linearly with the imaginary part of the analyte permittivity. As a consequence, the GNW works as a probe for capturing the molecular spectrum. Broadband sensing of toluene, ethanol and sulfurous anhydride thin layers is demonstrated by calculating the changes in spectral intensity of the propagating mode and the results show that the intensity spectra correspond exactly to the infrared spectra of these molecules. This may open an effective avenue to design sensors for detecting nanometric-size molecules in the terahertz and infrared regimes.

Full Text Available In the context of black hole thermodynamics and the AdS–CFT correspondence, we consider the chemicalpotential (μ dual to the number of colours (N of the boundary gauge theory, in the grand canonical ensemble. By appropriately defining μ via densities of thermodynamic quantities, we show that it changes sign precisely at the Hawking–Page transition for AdS–Schwarzschild and RN–AdS black holes in five dimensions, signalling the onset of quantum effects at the transition point. Such behaviour is absent for non-rotating black holes in four dimensions. For Kerr–AdS black holes in four and five dimensions, our analysis points to the fact that μ can change sign in the stable black hole region, i.e. above the Hawking–Page transition temperature, for a range of angular frequencies. We also analyse AdS black holes in five dimensional Gauss–Bonnet gravity, and find similar features for μ as in the Kerr–AdS case.

In the context of black hole thermodynamics and the AdS-CFT correspondence, we consider the chemicalpotential (μ) dual to the number of colours (N) of the boundary gauge theory, in the grand canonical ensemble. By appropriately defining μ via densities of thermodynamic quantities, we show that it changes sign precisely at the Hawking-Page transition for AdS-Schwarzschild and RN-AdS black holes in five dimensions, signalling the onset of quantum effects at the transition point. Such behaviour is absent for non-rotating black holes in four dimensions. For Kerr-AdS black holes in four and five dimensions, our analysis points to the fact that μ can change sign in the stable black hole region, i.e. above the Hawking-Page transition temperature, for a range of angular frequencies. We also analyse AdS black holes in five dimensional Gauss-Bonnet gravity, and find similar features for μ as in the Kerr-AdS case.

U.S. Geological Survey, Department of the Interior — These data are in support of report DS 456 (Arnold and others, 2009). 30 equal-area polygons generated using techniques described in Scott (1990). Polygons include...

Full Text Available The component chemicalpotentials in models of solution phases with a fixed number of sites can be evaluated easily when the Helmholtz energy is known as an analytical function of composition. In the case of ordered phases, however, the situation is less straightforward, because the Helmholtz energy is a functional involving internal order parameters. Because of this, the chemicalpotentials are usually obtained numerically from the calculated integral Helmholtz energy. In this paper, we show how the component chemicalpotentials can be obtained analytically in ordered phases via the use of virtual cluster chemicalpotentials. Some examples are given which illustrate the simplicity of the method.

The goal of this paper is to arrive at a low energy effective theory of QCD with two massless flavors of quarks at very high isospin density and zero baryon density. In a seminal paper by Son and Stephanov in the year 2001, it was conjectured that the low energy dynamics of QCD with two light flavors at asymptotically high isospin density was described by that of a pure Yang-Mills effective Lagrangian. Since the existence of a first order deconfinement phase transition with increasing temperature is a feature of every pure SU(N) Yang-Mills theory with N greater than or equal to 3, the regime considered in this paper is also expected to exhibit a first order deconfinement phase transition with increasing temperature. However, the low energy constants(LEC) of this pure Yang-Mills theory have not been calculated till date. We calculate the LEC s for this effective theory which in turn enables us to calculate the critical temperature of the deconfinement transition as a function of the isospin chemicalpotential ...

Full Text Available A baryonic chemicalpotential (μb is included in the linear sigma model at finite temperature. The effective mesonic potential is numerically calculated using the N-midpoint rule. The meson masses are investigated as functions of the temperature (T at fixed value of baryonic chemicalpotential. The pressure and energy density are investigated as functions of temperature at fi xed value of μb. The obtained results are in good agreement in comparison with other techniques. We conclude that the calculated effective potential successfully predicts the meson properties and thermodynamic properties at finite baryonic chemicalpotential.

We present a perturbative calculation of the thermodynamical potential of quantum chromodynamics at nonvanishing temperatures for different values of the isospin and baryo-chemicalpotential. A comparison to recent lattice calculations at nonvanishing isospin is performed and the region of the break-down of the perturbative calculations are delineated. Finally, we study the thermodynamic potential at high chemicalpotentials and low temperatures where the perturbative scheme should be also applicable.

Hazards of chemicalpotentially associated with the advanced isotope separation processes are estimated based on open literature references. The tentative quantity of each chemical associated with the processes and the toxicity of the chemical are used to estimate this hazard. The chemicals thus estimated to be the most potentially hazardous to health are fluorine, nitric acid, uranium metal, uranium hexafluoride, and uranium dust. The estimated next most hazardous chemicals are bromine, hydrobromic acid, hydrochloric acid, and hydrofluoric acid. For each of these chemicals and for a number of other process-associated chemicals the following information is presented: (1) any applicable standards, recommended standards and their basis; (2) a brief discussion to toxic effects including short exposure tolerance, atmospheric concentration immediately hazardous to life, evaluation of exposures, recommended control procedures, chemical properties, and a list of any toxicology reviews; and (3) recommendations for future research.

Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. chemical manufacturing. The study relies on multiple sources to estimate the energy used in the production of 74 individual chemicals, representing 57% of sector-wide energy consumption. Energy savings opportunities for individual chemicals and for 15 subsectors of chemicals manufacturing are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.

Hydraulic fracturing (HF) fluid chemicals spilled on-site may impact drinking water resources. While chemicals generally make up <2% of the total injected fluid composition by mass, spills may have undiluted concentrations. HF fluids typically consist of a mixture of base flui...

In this article an expression is derived for the finite-size corrections to the excess chemicalpotential in an N-particle system with periodic boundary conditions. The leading N-dependence of the chemicalpotential is predicted to be proportional to 1/N. The authors derive a simple expression relat

Based on the Dyson-Schwinger approach, a method for obtaining the chemicalpotential dependence of the dressed quark propagator in the ‘Nambu-Goldstone' and the ‘Wigner' phase is developed. The bag constant in the presence of the non-zero chemicalpotential is analysed.

We exhibit a method for obtaining the low chemicalpotential dependence of the dressed quark propagatorfrom an effective quark-quark interaction model. Within this approach we explore the chemicalpotential dependenceof the dressed-quark propagator, which provides a means of determining the behavior of the chiral and deconfinementorder parameters. A comparison with the results of previous researches is given.

We study the simulation cell size dependence of chemicalpotential isotherms in subcritical square-well fluids by means of series of canonical ensemble Monte Carlo simulations with increasing numbers of particles, for both three-dimensional bulk systems and two-dimensional planar layers, using Widom-like particle insertion methods. By estimating the corresponding vapor/liquid coexistence densities using a Maxwell-like equal area rule for the subcritical chemicalpotential isotherms, we are able to study the influence of system size not only on chemicalpotentials but also on the coexistence properties. The chemicalpotential versus density isotherms show van der Waals-like loops in the subcritical vapor/liquid coexistence range that exhibit distinct finite size effects for both two- and three-dimensional fluids. Generally, in agreement with recent findings for related studies of Lennard-Jones fluids, the loops shrink with increasing number of particles. In contrast to the subcritical isotherms themselves, the equilibrium vapor/liquid densities show only a weak system size dependence and agree quantitatively with the best-known literature values for three-dimensional fluids. This allows our approach to be used to accurately predict the phase coexistence properties. Our resulting phase equilibrium results for two-dimensional square-well fluids are new. Knowledge concerning finite size effects of square-well systems is important not only for the simulation of thermodynamic properties of simple fluids, but also for the simulation of models of more complex fluids (such as aqueous or polymer fluids) involving square-well interactions.

This thesis introduces the principle of Capacitive energy extraction based on Donnan Potential (CDP) to exploit salinity gradients. It also shows the fundamental characterization and improvements of CDP. An alternative application of this technology aimed at thermal gradients was tested.

The fish bioconcentration factor (BCF), as calculated from controlled laboratory tests, is commonly used in chemical management programs to screen chemicals for bioaccumulation potential. The bioaccumulation factor (BAF), as calculated from field-caught fish, is more ecologically relevant because it accounts for dietary, respiratory, and dermal exposures. The BCFBAF™ program in the U.S. Environmental Protection Agency's Estimation Programs Interface Suite (EPI Suite™ Ver 4.10) screening-level tool includes the Arnot-Gobas quantitative structure-activity relationship model to estimate BAFs for organic chemicals in fish. Bioaccumulation factors can be greater than BCFs, suggesting that using the BAF rather than the BCF for screening bioaccumulation potential could have regulatory and resource implications for chemical assessment programs. To evaluate these potential implications, BCFBAF was used to calculate BAFs and BCFs for 6,034 U.S. high- and medium-production volume chemicals. The results indicate no change in the bioaccumulation rating for 86% of these chemicals, with 3% receiving lower and 11% receiving higher bioaccumulation ratings when using the BAF rather than the BCF. All chemicals that received higher bioaccumulation ratings had log K(OW ) values greater than 4.02, in which a chemical's BAF was more representative of field-based bioaccumulation than its BCF. Similar results were obtained for 374 new chemicals. Screening based on BAFs provides ecologically relevant results without a substantial increase in resources needed for assessments or the number of chemicals screened as being of concern for bioaccumulation potential.

Full Text Available Using the AdS/CFT correspondence, we investigate the Schwinger effect in a confining D3-brane background with chemicalpotential. The potential between a test particle pair on the D3-brane in an external electric field is obtained. The critical field Ec in this case is calculated. Also, we apply numerical method to evaluate the production rate for various cases. The results imply that the presence of chemicalpotential tends to suppress the pair production effect.

This thesis introduces the principle of Capacitive energy extraction based on Donnan Potential (CDP) to exploit salinity gradients. It also shows the fundamental characterization and improvements of CDP. An alternative application of this technology aimed at thermal gradients was tested. Chapter 2 introduces the principle and initial tests. The entropy increase of mixing two solutions of different salt concentrations can be harnessed to generate electrical energy. Worldwide, the potent...

On the basis of the results of a variety of teratogenicity studies in Sprague-Dawley-derived albino rats, carried out over several years in our laboratory, an appraisal of the principal experimental procedures is set forth. Various categories of chemicals were used for the evaluation of dosage-related teratogenic potency. Salicylate, prednisolone, cyclophosphamide, 5-hydroxytryptamine (serotonin), glycinonitrile, and dimethylformamide have proven to be teratogenic under certain of the experimental conditions used. Particular differences in the embryotropic effects of acetylsalicylic acid were caused by qualitative and quantitative changes of the vehicle. Fetal morphological abnormalities, classified either as 'malformations' or as 'anomalies', may occur independently of overt maternal toxicity and/or embryotoxicity. Further, they may be closely correlated with general inhibitory effects on growth. Drugs may affect developing tissues and organs selectively due to their pharmacological activity and/or specific organ toxicity. The limitation of maternal treatment to a very short period of gestation may disclose a specific susceptibility of developmental stages of the embryo or fetus. Finally, the importance of data collected from a historical control population to the interpretation of teratogenicity data is emphasised.

Based on the rainbow approximation of Dyson-Schwinger equation and the assumption that the full inverse quark propagator at finite chemicalpotential is analytic in the neighborhood of μ = 0, it is proved that the dressed From the dressed quark propagator at finite chemicalpotential μ can be written as (g0-1)[μ]=iγ·(p~)A((p~2))+B((p~2))with (p~)μ=((p),p4+iμ).From the dressed quark propagator at finite chemicalpotential in Munczek model the bag constant of a baryon and the scalar quark condensate are evaluated. A comparison with previous results is given.

There is increasing interest in anaerobic digestion in the U.S. However, there is little information on the characterization of commercial food waste sources as well as the effect of waste particle size on methane yield. The objective of this research was to characterize four commercial food waste sources: (1) university dining hall waste, (2) waste resulting from prepared foods and leftover produce at a grocery store, (3) food waste from a hotel and convention center, and (4) food preparation waste from a restaurant. Each sample was tested in triplicate 8L batch anaerobic digesters after shredding and after shredding plus grinding. Average methane yields for the university dining, grocery store, hotel, and restaurant wastes were 363, 427, 492, and 403mL/dry g, respectively. Starch exhibited the most complete consumption and particle size did not significantly affect methane yields for any of the tested substrates. Lipids represented 59-70% of the methane potential of the fresh substrates.

Full Text Available Buriti oil is an example of an Amazonian palm oil of economic importance. The local population uses this oil for the prevention and treatment of different diseases; however, there are few studies in the literature that evaluate its properties. In this study, detailed chemical and antioxidant properties of Buriti oil were determined. The predominant fatty acid was oleic acid (65.6% and the main triacylglycerol classes were tri-unsaturated (50.0% and di-unsaturated-mono-saturated (39.3% triacylglycerols. The positional distribution of the classes of fatty acids on the triacylglycerol backbone indicated a saturated and unsaturated fatty acid relationship similar in the three-triacylglycerol positions. All tocopherol isomers were present, with a total content of 2364.1 mg·kg−1. α-tocopherol constitutes 48% of the total tocopherol content, followed by γ- tocopherol (45%. Total phenolic (107.0 mg gallic acid equivalent·g−1 oil and β-carotene (781.6 mg·kg−1 were particularly high in this oil. The highest antioxidant activity against the free radical 1,1-diphenyl-2-picrylhydrazyl (DPPH was obtained at an oil concentration of 50 mg·mL−1 (73.15%. The antioxidant activity evaluated by the Oxygen Radical Absorbance Capacity (ORAC was 95.3 μmol Trolox equivalent·g−1 oil. These results serve to present Buriti oil as an Amazonian resource for cosmetic, food and pharmaceuticals purposes.El aceite de Buriti es un ejemplo de aceite de palma amazónica de gran importancia económica. La población local utiliza este aceite para la prevención y el tratamiento de diferentes enfermedades; sin embargo, hay pocos estudios científicos que evalúen sus propiedades. En este estudio, se determinaron las propiedades antioxidantes del aceite de Buriti. El ácido graso predominante fue el oleico (65,6 % y las principales clases de triglicéridos fueron tri-insaturadas (50,0 % y Di-insaturados-mono-saturada (39,3 %. La distribución posicional de las

The present study systematically examined the kinetics of a hydroxyl radical scavenging reaction of various carbon nanotubes (CNTs) including double-walled and multi-walled carbon nanotubes (DWCNTs and MWCNTs), and carbon nano peapods (AuCl3@DWCNT). The theoretical model that we recently proposed based on the redox potential of CNTs was used to analyze the experimental results. The reaction kinetics for DWCNTs and thin MWCNTs agreed well with the theoretical model and was consistent with each other. On the other hand, thin and thick MWCNTs behaved differently, which was consistent with the theory. Additionally, surface morphology of CNTs substantially influenced the reaction kinetics, while the doped particles in the center hollow parts of CNTs (AuCl3@DWCNT) shifted the redox potential in a different direction. These findings make it possible to predict the chemical and biological reactivity of CNTs based on the structural and chemical nature and their influence on the redox potential.

Field-based studies are an essential component of research addressing the behavior of organic chemicals, and a unique line of evidence that can be used to assess bioaccumulation potential in chemical registration programs and aid in development of associated laboratory and modeling efforts. To ai

We study the effect of a shift of the chemicalpotential level on the tunneling conductance spectra. In the systems with gapped energy spectra, significant chemical-potential dependent distortions of the differential tunneling conductance curves, dI/dV, arise in the gap region. An expression is derived for the correction of the dI/dV, which in a number of cases was found to be large. The sign of the correction depends on the chemicalpotential level position with respect to the gap. The correction of the dI/dV associated with the chemicalpotential shift has a nearly linear dependence on the tip-sample separation z and vanishes at z → 0.

New approach to computation of canonical partition functions in $N_f=2$ lattice QCD is presented. We compare results obtained by new method with results obtained by known method of hopping parameter expansion. We observe agreement between two methods indicating validity of the new method. We use results for the number density obtained in the confining and deconfining phases at imaginary chemicalpotential to determine the phase transition line at real chemicalpotential.

We perform the calculation of the drag force acting on a massive quark moving through an anisotropic N = 4 SU(N) Super Yang-Mills plasma in the presence of a U(1) chemicalpotential. We present the numerical results for any value of the anisotropy and arbitrary direction of the quark velocity with respect to the direction of the anisotropy. We find the effect of the chemicalpotential or charge density will enhance the drag force for our charged solution. (orig.)

Grand canonical Monte Carlo molecular simulations were carried out for hydrogen adsorption in single-walled carbon nanotubes. It was found that variations in chemicalpotential may result in a great change in the hydrogen storage capacity of single-walled carbon nanotubes. Hydrogen adsorption isotherms of single-walled carbon nanotubes at 298.15 K were calculated using a modified chemicalpotential, and the result obtained is closer to the experimental results. By comparing the experimental and simulation results, it is proposed that chemical adsorption may exist for hydrogen adsorption in single-walled carbon nanotubes.

The chemical and petrochemical sector is by far the largest industrial energy user, accounting for 30% of the industry's total final energy use. However, due to its complexity its energy efficiency potential is not well understood. This article analyses the energy efficiency potential on a country l

Full Text Available Evapotranspiration (ET and sensible heat (H flux play a critical role in climate change; micrometeorology; atmospheric investigations; and related studies. They are two of the driving variables in climate impact(s and hydrologic balance dynamics. Therefore, their accurate estimate is important for more robust modeling of the aforementioned relationships. The Bowen ratio energy balance method of estimating ET and H diffusions depends on the assumption that the diffusivities of latent heat (KV and sensible heat (KH are always equal. This assumption is re-visited and analyzed for a subsurface drip-irrigated field in south central Nebraska. The inequality dynamics for subsurface drip-irrigated conditions have not been studied. Potential causes that lead KV to differ from KH and a rectification procedure for the errors introduced by the inequalities were investigated. Actual ET; H; and other surface energy flux parameters using an eddy covariance system and a Bowen Ratio Energy Balance System (located side by side on an hourly basis were measured continuously for two consecutive years for a non-stressed and subsurface drip-irrigated maize canopy. Most of the differences between KV and KH appeared towards the higher values of KV and KH. Although it was observed that KV was predominantly higher than KH; there were considerable data points showing the opposite. In general; daily KV ranges from about 0.1 m2∙s−1 to 1.6 m2∙s−1; and KH ranges from about 0.05 m2∙s−1 to 1.1 m2∙s−1. The higher values for KV and KH appear around March and April; and around September and October. The lower values appear around mid to late December and around late June to early July. Hourly estimates of KV range between approximately 0 m2∙s−1 to 1.8 m2∙s−1 and that of KH ranges approximately between 0 m2∙s−1 to 1.7 m2∙s−1. The inequalities between KV and KH varied diurnally as well as seasonally. The inequalities were greater during the non

Full Text Available Does the pursuit of equality in post-apartheid education require the removal of difference? This article examines the concepts of difference and equality by exploring two contemporary texts in political philosophy. It is argued that the pursuit of equality can and should, under certain circumstances, accommodate difference in the form of decentralisation and private schools.

The phase structure of the two-flavor Polyakov-loop extended Nambu-Jona-Lashinio model is explored at finite temperature and imaginary chemicalpotential with a particular emphasis on the confinement-deconfinement transition. We point out that the confined phase is characterized by a $\\cos3\\mu_I/T$ dependence of the chiral condensate on the imaginary chemicalpotential while in the deconfined phase this dependence is given by $\\cos\\mu_I/T$ and accompanied by a cusp structure induced by the Z(3) transition. We demonstrate that the phase structure of the model strongly depends on the choice of the Polyakov loop potential $\\mathcal{U}$. Furthermore, we find that by changing the four fermion coupling constant $G_s$, the location of the critical endpoint of the deconfinement transition can be moved into the real chemicalpotential region. We propose a new parameter characterizing the confinement-deconfinement transition.

In a previous paper (JHEP {\\bf 05} (2014) 27), we calculated the three-loop thermodynamic potential of QCD at finite temperature $T$ and quark chemicalpotentials $\\mu_q$ using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature and density QCD. The result allows us to study the thermodynamics of QCD at finite temperature and isospin chemicalpotential $\\mu_I$. We calculate the pressure, energy density, and entropy density, the trace anomaly, and the speed of sound at zero and nonzero $\\mu_I$. The second, fourth, and sixth-order isospin susceptibilities are calculated at zero $\\mu_I$. Our results can be directly compared to lattice QCD without Taylor expansions around $\\mu_q=0$ since QCD has no sign problem at finite isospin chemicalpotential.

In order to understand thermodynamical properties of N D-branes with chemicalpotentials associated with R-symmetry charges, we study a one dimensional large N gauge theory (bosonic BFSS type model) as a first step. This model is obtained through a dimensional reduction of a 1 + D dimensional SU( N) Yang-Mills theory and we use a 1 /D expansion to investigate the phase structure. We find three phases in the μ - T plane. We also show that all the adjoint scalars condense at large D and obtain a mass dynamically. This dynamical mass protects our model from the usual perturbative instability of massless scalars in a non-zero chemicalpotential. We find that the system is at least meta-stable for arbitrary large values of the chemicalpotentials in D → ∞ limit. We also explore the existence of similar condensation in higher dimensional gauge theories in a high temperature limit. In 2 and 3 dimensions, the condensation always happens as in one dimensional case. On the other hand, if the dimension is higher than 4, there is a critical chemicalpotential and the condensation happens only if the chemicalpotentials are below it.

The persistence of chemicals in the environment is rarely measured in the field due to a paucity of suitable methods. Here we explore the potential of chemical benchmarking to facilitate the measurement of persistence in lake systems using a multimedia chemical fate model. The model results show that persistence in a lake can be assessed by quantifying the ratio of test chemical and benchmark chemical at as few as two locations: the point of emission and the outlet of the lake. Appropriate selection of benchmark chemicals also allows pseudo-first-order rate constants for physical removal processes such as volatilization and sediment burial to be quantified. We use the model to explore how the maximum persistence that can be measured in a particular lake depends on the partitioning properties of the test chemical of interest and the characteristics of the lake. Our model experiments demonstrate that combining benchmarking techniques with good experimental design and sensitive environmental analytical chemistry may open new opportunities for quantifying chemical persistence, particularly for relatively slowly degradable chemicals for which current methods do not perform well.

Promoting equal opportunities at CERN and advising the Director-General on all related matters is the task of the Equal Opportunities Officer, Doris Chromek-Burckhart, and Tim Smith, chair of the Equal Opportunities Advisory Panel. Changes are being introduced: in future, the focus of their work will be broadened to cover all aspects of diversity promotion. The term "equal opportunities" has always been broader in scope than the equal treatment of men and women but this is what it has traditionally been confined to in practice. "We wanted to change how people see our mission", explains Doris Chromek-Burckhart. The word "diversity" has much wider connotations than "equal opportunities" and makes it clearer that we are also dealing with differences in nationality, religion, age, culture and physical ability”. Getting away from the old clichés is vital to ensuring equal treatment for everyone. The diversit...

The aim of this thesis was to acquire basic information on the physical and chemical structure of willow inner bark in order to assess its potential as a raw material for chemicals and fibres. Inner bark from four cultivated willow species/hybrids was studied and compared with their wood tissue. The cell and cell wall structure was studied by optical microscopy, SEM and TEM. The fibres were separated with an acid chlorite treatment and analyzed for their dimensions and morphology. The chemica...

We present a simulation method for direct computation of chemicalpotentials in multicomponent systems. The method involves application of a field to generate spatial gradients in the species number densities at equilibrium, from which the chemicalpotential of each species is theoretically estimated. A single simulation yields results over a range of thermodynamic states, as in high throughput experiments, and the method remains computationally efficient even at high number densities since it does not involve particle insertion at high densities. We illustrate the method by Monte Carlo simulations of binary hard sphere mixtures of particles with different sizes in a gravitational field. The results of the gradient Monte Carlo method are found to be in good agreement with chemicalpotentials computed using the classical Widom particle insertion method for spatially uniform systems.

Full Text Available We present two methods to extract the chemicalpotentials of quarks in high energy collisions. The first method is based on the ratios of negatively/positively charged particles, and the temperatures extracted from the transverse momentum spectra of related hadrons are needed. The second method is based on the chemicalpotentials of some particles, and we also need the transverse momentum spectra of related hadrons. To extract the quark chemicalpotentials, we would like to propose experimental collaborations to measure simultaneously not only the transverse momentum spectra of p-, p, K-, K+, π-, and π+, but also those of D-, D+, B-, and B+ (even those of Δ++, Δ-, and Ω- in high energy nuclear collisions.

Objective: To determine the chemical composition and antioxidant potential of essential oil isolated from the leaves of Curcuma longa (turmeric). Methods: Chemical composition of the oil was analyzed using GC-MS. Antiperoxidative potential was evaluated using linoliec acid emulsion system. Free radical scavenging activity was evaluated using stable DPPH and ABTS free radicals. Results: GC-MS analyses showed that major compound present in the turmeric leaf oil is b-sesquiphellandrene (22.8%) followed by terpinolene (9.5%). Essential oil also exhibited reductive potential and antioxidant potential in linoleic acid emulsion system along with DPPH and ABTS free radical scavenging potential. Conclusions: The overall result suggests that turmeric leaf oil is capable of retarding oxidation reaction and free radical mediated damage and can be developed as a potent natural antioxidant.

Recently the simulation of quantum field theories using man-made physical systems has become realistic. In this publication we present numerical results which support the use of quantum simulation experiments to study quantum field theories at non-zero chemicalpotential. We have numerically simulated the (1+1)-d $\\mathbb{C}$P(2) model, which shares several interesting features with QCD, namely asymptotic freedom, a dynamically generated mass gap and topological sectors, via dimensional reduction of a (2+1)-d microscopic theory of SU(3) quantum spins. Numerical results for the particle number density as a function of chemicalpotential are presented.

We explore the relevance of a hot QCD equation of state of $O[g^6\\ln(1/g)]$, which has been obtained\\cite{avrn} for non-vanishing quark-chemicalpotentials to heavy ion collisions. Employing a method proposed in a recent paper \\cite{chandra1}, we use the EOS to determine a host of thermodynamic quantities, the energy density, specific heat, entropy dnesity, and the temperature dependence of screening lengths, with the behaviour of QGP at RHIC and LHC in mind. We also investigate the sensitivity of these observables to the quark chemicalpotential.

We show how to introduce a quark chemicalpotential in the overlap Dirac operator. The resulting operator satisfies a Ginsparg-Wilson relation and has exact zero modes. It is no longer gamma5 Hermitian, but its nonreal eigenvalues still occur in pairs. We compute the spectral density of the operator on the lattice and show that, for small eigenvalues, the data agree with analytical predictions of non-Hermitian chiral random matrix theory for both trivial and nontrivial topology. We also explain an observed change in the number of zero modes as a function of chemicalpotential.

We give a direct method for calculating the quark-number susceptibility at finite chemicalpotential and zero temperature.In this approach the quark-number susceptibility is totally determined by G[μ](p)(the dressed quark propagator at finite chemicalpotential μ).By applying the general result in our previous study[Phys.Rev.C 71(2005)015205,034901,73 (2006) 016004] G[μ](p)is calculated from the model quark propagator proposed by Pagels and Stokar[Phys.Rev.D 20(1979)2947].The full analytic expression of the quark-number susceptibility at finite μ and zero T is obtained.

Since the turn of the millennium there has been tremendous progress in understanding QCD at finite chemicalpotential, . Apart from qualitative results obtained using models, and exact results at very large obtained in weak coupling theory, there has been tremendous progress in getting exact and quantitative results from lattice simulations. I summarize the status of lattice QCD at finite chemicalpotential – locating the critical end-point in the QCD phase diagram, predicting event-to-event fluctuation rates of conserved quantities, and finding the rate of strangeness production.

The nucleation rate of quark-gluon plasma (QGP) droplet is computed at ﬁnite quark chemicalpotential. In the course of computing the nucleation rate, the ﬁnite size effects of the QGP droplet are taken into account. We consider the phenomenological ﬂow parameter of quarks and gluons, which is dependent on quark chemicalpotential and we calculate the nucleation rate of the QGP droplet with this parameter. While calculating the nucleation rate, we ﬁnd that for low values of quark phenomenological parameter $ q$, nucleation rate is negligible and when increases, nucleation rate increases signiﬁcantly.

This thesis examines how gender equality measures and discourses are reconciled with notions of merit in academia. Gender equality is often defined as equal rights for women and men and has become a widely accepted political goal and vision. Meritocratic principles build on the assumption that everyone, regardless of gender, class, race and sexuality, has the same opportunities to advance provided they are sufficiently hardworking and intelligent. Meritocratic principles thus build on the ass...

We calculate the three-loop thermodynamic potential of QCD at finite temperature and chemicalpotential(s) using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature and density QCD. The resulting analytic thermodynamic potential allows us to compute the pressure, energy density, and entropy density of the quark-gluon plasma. Using these we calculate the trace anomaly, speed of sound, and second-, fourth-, and sixth-order quark number susceptibilities. For all observables considered we find good agreement between our three-loop HTLpt calculations and available lattice data for temperatures above approximately 300 MeV.

We consider a polarized Fermi mixture (with normal-superfluid phase separation), subjected to artificial vector potential. We concentrate on the BCS regime with various interaction strengths and numerically obtain the polarisability of the system. We obtain the functional dependence of the polarisability of the system on frequency and the relevant physical parameters, namely the interaction strength, the mass ratio, the average and imbalance chemicalpotentials. Also, we find the special frequency (ωs), for which the rate of the response of system to the potential is changed and the cut-off frequency (ωcutoff), for which the response starts to become infinity. We investigate the behavior of the curves of polarisability versus proper physical parameters for ω physical parameters. Finally, the system's response can be controlled by relevant physical parameters, such as interaction strength.

In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemicalpotential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemicalpotential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

Production of chemicals from biomass offers a promising opportunity to reduce U.S. dependence on imported oil, as well as to improve the overall economics and sustainability of an integrated biorefinery. Given the increasing momentum toward the deployment and scale-up of bioproducts, this report strives to: (1) summarize near-term potential opportunities for growth in biomass-derived products; (2) identify the production leaders who are actively scaling up these chemical production routes; (3) review the consumers and market champions who are supporting these efforts; (4) understand the key drivers and challenges to move biomass-derived chemicals to market; and (5) evaluate the impact that scale-up of chemical strategies will have on accelerating the production of biofuels.

Context. The details of the C/O core structure in white dwarf stars has mostly remained inaccessible to the technique of asteroseismology, despite several attempts carried out in the past. Aims. We re-assess the potential of asteroseismology for probing the chemical stratification in white dwarf cores, in light of new highly efficient tools recently developed for that purpose. Methods. Using the forward modeling approach and a new parameterization for the core chemical stratification in ZZ Ceti stars, we test several situations typical of the usually limited constraints available, such as small numbers of observed independent modes, to carry out asteroseismology of these stars. Results. We find that, even with a limited number of modes, the core chemical stratification (in particular, the location of the steep chemical transitions expected in the oxygen profile) can be determined quite precisely due to the significant sensitivity of some confined modes to partial reflexion (trapping) effects. These effects ar...

A unified statistical thermal freeze-out model (USTFM) is used to study the chemicalpotential dependence of identified particle ratios at mid-rapidity in heavy-ion collisions. We successfully reproduce the experimental data ranging from SPS energies to LHC energies, suggesting the statistical nature of the particle production in these collisions and hence the validity of our approach. The behavior of the freeze-out temperature is studied with respect to chemicalpotential. The freeze-out temperature is found to be universal at the RHIC and LHC and is close to the QCD predicted phase transition temperature, suggesting that the chemical freeze-out occurs soon after the hadronization takes place.

While only limited data are available to characterize the potential toxicity of over 8 million commercially available chemical substances, there is even less information available on the exposure and use-scenarios that are required to link potential toxicity to human and ecological health outcomes. Recent improvements and advances such as high throughput data gathering, high performance computational capabilities, and predictive chemical inherency methodology make this an opportune time to develop an exposure-based prioritization approach that can systematically utilize and link the asymmetrical bodies of knowledge for hazard and exposure. In response to the US EPA’s need to develop novel approaches and tools for rapidly prioritizing chemicals, a “Challenge” was issued to several exposure model developers to aid the understanding of current systems in a broader sense and to assist the US EPA’s effort to develop an approach comparable to other international efforts. A common set of chemicals were prioritized under each current approach. The results are presented herein along with a comparative analysis of the rankings of the chemicals based on metrics of exposure potential or actual exposure estimates. The analysis illustrates the similarities and differences across the domains of information incorporated in each modeling approach. The overall findings indicate a need to reconcile exposures from diffuse, indirect sources (far-field) with exposures from directly, applied chemicals in consumer products or resulting from the presence of a chemical in a microenvironment like a home or vehicle. Additionally, the exposure scenario, including the mode of entry into the environment (i.e. through air, water or sediment) appears to be an important determinant of the level of agreement between modeling approaches. PMID:23707726

A two-dimensional lattice-gas model with repulsive interactions periodically infinite in one dimension and finite in the other is driven into a mass-transporting steady state by asymmetric chemicalpotentials applied at the open edges. By computer-simulation techniques the steady-state current...

Trajectories of constant chemicalpotential in the P-T plane serve as an integral formulation of London's equation. The trajectories are useful for analysis and synthesis of fountain effect pump performance. A family of trajectories is generated from available numerical codes.

Using the coupled Dyson-Schwinger equation for the fermion propagator at finite chemicalpotential μ,we investigate the fermion chiral condensate when the gauge boson mass is nonzero in QED3. We show that the chiral symmetry restores when the boson mass is large enough, and the critical boson mass depends little on μ.

Magnetic susceptibility of the quark matter in QCD is calculated in a closed form for an arbitrary chemicalpotential \\mu. For small \\mu, \\mu T^2, the oscillations as functions of eB occur, characteristic of the de Haas-van Alphen effect. Results are compared with available lattice data.

We exhibit a method for obtaining the low chemicalpotential dependence of the dressed quark propagator from the dressed-quark propagator,which provides a means of determining the behavior of the chiral and deconfinement order parameters.A comparison with the results of previous researches is given.

The behavior of the electrical conductivity in hydrogenated microcrystalline silicon (μ c-Si:H) that is frequently observed is explained by considering the statistical shift in the chemicalpotential as a function of the crystalline fraction (Xc), the dangling bond density (N db), and the doping den

A new cyclic model of a four-reservoir isothermal chemicalpotential transformer with irreversible mass transfer, mass leakage and internal dissipation is put forward in this paper. The optimal relation be-tween the coefficient of performance (COP) and the rate of energy pumping of the generalized irre-versible four-reservoir isothermal chemicalpotential transformer has been derived by using finite-time thermodynamics or thermodynamic optimization. The maximum COP and the corresponding rate of energy pumping, as well as the maximum rate of energy pumping and the corresponding COP, have been obtained. Moreover, the influences of the irreversibility on the optimal performance of the iso-thermal chemicalpotential transformer have been revealed. It was found that the mass leakage affects the optimal performance both qualitatively and quantitatively, while the internal dissipation affects the optimal performance quantitatively. The results obtained herein can provide some new theoretical guidelines for the optimal design and development of a class of isothermal chemicalpotential trans-formers, such as mass exchangers, electrochemical, photochemical and solid state devices, fuel pumps, etc.

A new cyclic model of a four-reservoir isothermal chemicalpotential transformer with irreversible mass transfer, mass leakage and internal dissipation is put forward in this paper. The optimal relation between the coefficient of performance (COP) and the rate of energy pumping of the generalized irreversible four-reservoir isothermal chemicalpotential transformer has been derived by using finite-time thermodynamics or thermodynamic optimization. The maximum COP and the corresponding rate of energy pumping, as well as the maximum rate of energy pumping and the corresponding COP, have been obtained. Moreover, the influences of the irreversibility on the optimal performance of the isothermal chemicalpotential transformer have been revealed. It was found that the mass leakage affects the optimal performance both qualitatively and quantitatively, while the internal dissipation affects the optimal performance quantitatively. The results obtained herein can provide some new theoretical guidelines for the optimal design and development of a class of isothermal chemicalpotential transformers, such as mass exchangers, electrochemical, photochemical and solid state devices, fuel pumps, etc.

The integer equal flow problem is an NP-hard network flow problem, in which all arcs in given sets R{sub 1}, ..., R{sub {ell}} must carry equal flow. We show this problem is effectively inapproximable, even if the cardinality of each set R{sub k} is two. When {ell} is fixed, it is solvable in polynomial time.

The initiative to promote Equal Opportunities at CERN started in 1993. The first Equal Opportunities Officer was appointed in 1996 followed by the creation of the Equal Opportunities Advisory Panel in 1998. Initially the concern was mainly the fair treatment of women in the work-place. Today the emphasis has evolved to ensuring that diversity is used to increase creativity and productivity in the work-place. In order to ensure that all aspects of Equal Opportunities and Diversity are covered, CERN’s Equal Opportunities team has prepared a survey to obtain your input. Your answers are confidential and will only be used for generating statistics. The questionnaire is on-line and can be accessed via: https://espace.cern.ch/EOQ. We hope that you will take a few minutes of your time to give your input and would be grateful if you could reply before 15/10/07. For further information about Equal Opportunities at CERN see: http://cern.ch/equal-opportunities The Equal Opportuni...

The excess chemicalpotentials of five small, structurally related solutes, CH4, CH3F, CH2F2, CHF3, and CF4, across the water-glycerol 1-monooleate bilayer and water-hexane interfaces were calculated at 300, 310, and 340 K using the particle insertion method. The excess chemicalpotentials of nonpolar molecules (CH4 and CF4) decrease monotonically or nearly monotonically from water to a nonpolar phase. In contrast, for molecules that possess permanent dipole moments (CH3F, CH2F, and CHF3), the excess chemicalpotentials exhibit an interfacial minimum that arises from superposition of two monotonically and oppositely changing contributions: electrostatic and nonelectrostatic. The nonelectrostatic term, dominated by the reversible work of creating a cavity that accommodates the solute, decreases, whereas the electrostatic term increases across the interface from water to the membrane interior. In water, the dependence of this term on the dipole moment is accurately described by second order perturbation theory. To achieve the same accuracy at the interface, third order terms must also be included. In the interfacial region, the molecular structure of the solvent influences both the excess chemicalpotential and solute orientations. The excess chemicalpotential across the interface increases with temperature, but this effect is rather small. Our analysis indicates that a broad range of small, moderately polar molecules should be surface active at the water-membrane and water-oil interfaces. The biological and medical significance of this result, especially in relation to the mechanism of anesthetic action, is discussed.

The initiative to promote Equal Opportunities at CERN started in 1993. The first Equal Opportunities Officer was appointed in 1996, which was followed by the creation of the Equal Opportunities Advisory Panel in 1998. Initially the concern was mainly the fair treatment of women in the work-place. Today the emphasis has evolved to ensuring that diversity is used to increase creativity and productivity in the work-place. In order to ensure that all aspects of Equal Opportunities and Diversity are covered, CERN’s Equal Opportunities team has prepared a survey to obtain your input. Your answers are confidential and will only be used for generating statistics. The questionnaire is on-line and can be accessed via: https://espace.cern.ch/EOQ. We hope that you will take a few minutes of your time to give your input and would be grateful if you could reply before 15/10/07. For further information about Equal Opportunities at CERN see: http://cern.ch/equal-opportunities The Equa...

A large and ever-increasing number of chemicals are used in commerce, and researchers and regulators have struggled to ascertain that these chemicals do not threaten human health or cause environmental or ecological damage. The presence of persistent organic pollutants (POPs) in remote environments such as the Arctic is of special concern and has international regulatory implications. Responding to the need for a way to identify chemicals of high concern, a methodology has been developed which compares experimentally measured properties, or values predicted from chemical structure alone, to a set of screening criteria. These criteria include partitioning properties that allow for accumulation in the physical Arctic environment and in the Arctic human food chain, and resistance to atmospheric oxidation. Atthe same time we quantify the extent of structural resemblance to a group of known Arctic contaminants. Comparison of the substances that are identified by a mechanistic description of the processes that lead to Arctic contamination with those substances that are structurally similar to known Arctic contaminants reveals the strengths and limitations of either approach. Within a data set of more than 100,000 distinct industrial chemicals, the methodology identifies 120 high production volume chemicals which are structurally similarto known Arctic contaminants and/or have partitioning properties that suggest they are potential Arctic contaminants.

The gauge cell Monte Carlo method is extended to calculations of the incremental chemicalpotentials and free energies of linear chain molecules. The method was applied to chains of Lennard-Jones beads with stiff harmonic bonds up to 500 monomers in length. We show that the suggested method quantitatively reproduces the modified Widom particle insertion method of Kumar et al. [S. K. Kumar, I. Szleifer, and A. Z. Panagiotopoulos, Phys. Rev. Lett. 66(22), 2935 (1991)], 10.1103/PhysRevLett.66.2935, and is by an order of magnitude more efficient for long chains in terms of the computational time required for the same accuracy of chemicalpotential calculations. The chain increment ansatz, which suggests that the incremental chemicalpotential is independent of the chain length, was tested at different temperatures. We confirmed that the ansatz holds only for coils above the θ temperature. Special attention is paid to the effects of the magnitude of adsorption potential and temperature on the behavior of single chains in confinements that are comparable in size with the free chain radius of gyration. At sufficiently low temperatures, the dependence of the incremental chemicalpotential on the chain length in wetting pores is superficially similar to a capillary condensation isotherm, reflecting monolayer formation following by pore volume filling, as the chain length increases. We find that the incremental gauge cell method is an accurate and efficient technique for calculations of the free energies of chain molecules in bulk systems and nanoconfinements alike. The suggested method may find practical applications, such as modeling polymer partitioning on porous substrates and dynamics of chain translocation into nanopores.

Full Text Available We derive an exact formula for the stochastic evolution of the characteristic determinant of a class of deformed Wishart matrices following from a chiral random matrix model of QCD at finite chemicalpotential. In the WKB approximation, the characteristic determinant describes a sharp droplet of eigenvalues that deforms and expands at large stochastic times. Beyond the WKB limit, the edges of the droplet are fuzzy and described by universal edge functions. At the chiral point, the characteristic determinant in the microscopic limit is universal. Remarkably, the physical chiral condensate at finite chemicalpotential may be extracted from current and quenched lattice Dirac spectra using the universal edge scaling laws, without having to solve the QCD sign problem.

The order of the thermal transition in the chiral limit of QCD with two dynamical flavours of quarks is a long-standing issue. Still, it is not definitely known whether the transition is of first or second order in the continuum limit. Which of the two scenarios is realized has important implications for the QCD phase diagram and the existence of a critical endpoint at finite densities. Settling this issue by simulating at successively decreased pion mass was not conclusive yet. Recently, an alternative approach was proposed, extrapolating the first order phase transition found at imaginary chemicalpotential to zero chemicalpotential with known exponents, which are induced by the Roberge-Weiss symmetry. For staggered fermions on $N_t=4$ lattices, this results in a first order transition in the chiral limit. Here we report of $N_t=4$ simulations with Wilson fermions, where the first order region is found to be large.

We derive an exact formula for the stochastic evolution of the characteristic determinant of a class of deformed Wishart matrices following from a chiral random matrix model of QCD at finite chemicalpotential. In the WKB approximation, the characteristic determinant describes a sharp droplet of eigenvalues that deforms and expands at large stochastic times. Beyond the WKB limit, the edges of the droplet are fuzzy and described by universal edge functions. At the chiral point, the characteristic determinant in the microscopic limit is universal. Remarkably, the physical chiral condensate at finite chemicalpotential may be extracted from current and quenched lattice Dirac spectra using the universal edge scaling laws, without having to solve the QCD sign problem.

We derive an exact formula for the stochastic evolution of the characteristic determinant of a class of deformed Wishart matrices following from a chiral random matrix model of QCD at finite chemicalpotential. In the WKB approximation, the characteristic determinant describes a sharp droplet of eigenvalues that deforms and expands at large stochastic times. Beyond the WKB limit, the edges of the droplet are fuzzy and described by universal edge functions. At the chiral point, the characteristic determinant in the microscopic limit is universal. Remarkably, the physical chiral condensate at finite chemicalpotential may be extracted from current and quenched lattice Dirac spectra using the universal edge scaling laws, without having to solve the QCD sign problem.

Full Text Available In spite of advances in invertebrate pest management, the agricultural industry is suffering from impeded pest control exacerbated by global climate changes that have altered rain patterns to favour opportunistic breeding. Thus, novel naturally derived chemical compounds toxic to both terrestrial and aquatic invertebrates are of interest, as potential pesticides. In this regard, marine cyanobacterium-derived metabolites that are toxic to both terrestrial and aquatic invertebrates continue to be a promising, but neglected, source of potential pesticides. A PubMed query combined with hand-curation of the information from retrieved articles allowed for the identification of 36 cyanobacteria-derived chemical compounds experimentally confirmed as being toxic to invertebrates. These compounds are discussed in this review.

In spite of advances in invertebrate pest management, the agricultural industry is suffering from impeded pest control exacerbated by global climate changes that have altered rain patterns to favour opportunistic breeding. Thus, novel naturally derived chemical compounds toxic to both terrestrial and aquatic invertebrates are of interest, as potential pesticides. In this regard, marine cyanobacterium-derived metabolites that are toxic to both terrestrial and aquatic invertebrates continue to be a promising, but neglected, source of potential pesticides. A PubMed query combined with hand-curation of the information from retrieved articles allowed for the identification of 36 cyanobacteria-derived chemical compounds experimentally confirmed as being toxic to invertebrates. These compounds are discussed in this review.

The chemical system can be analyzed in different resolutions. The assumed resolution imposes a given partitioning of the system in physical or functional space. The most frequently explored are global, reactant, atoms-in-molecule, orbital, and local resolutions. In this paper we have considered reactant resolution, i.e., the mutually polarized reactants before the charge-transfer among them. We have demonstrated that a certain type of generalized sensitivity, the system responses to the population variables, is equalized throughout the space up to the infinite order in the perturbation expansion.

Values of the uncorrected optic axial angle (2H??) of a crystal of the calcium zeolite stellerite (CaAl2Si7O 18 ?? 7H2O) immersed in calcium chloride solutions of known activity of water (aw) are directly proportional to log aw. A general relationship between the chemicalpotential of water in the crystal and the optic axial angle is obeyed.

A new method for the evaluation of the perturbative expansion of the QCD pressure is presented which is valid for all temperatures and quark chemicalpotentials in the deconfined phase, and worked out up to and including order g^4. This new approach unifies several distinct perturbative approaches to the equation of state, and agrees with dimensional reduction, HDL and HTL resummation schemes, and the zero-temperature result in their respective ranges of validity.

Wilson Fermions with untwisted and twisted mass are widely used in lattice simulations. Therefore one important question is whether the twist angle and the lattice spacing affect the phase diagram. We briefly report on the study of the phase diagram of QCD in the parameter space of the degenerate quark masses, isospin chemicalpotential, lattice spacing, and twist angle by employing chiral perturbation theory. Moreover we calculate the pion masses and their dependence on these four parameters.

In this article we study restoration of chiral symmetry at finite temperature for quark matter with a chiral chemicalpotential, $\\mu_5$, by means of a quark-meson model with vacuum fluctuations included. Vacuum fluctuations give a divergent contribution to the vacuum energy, so the latter has to be renormalized before computing physical quantities. The vacuum term is important for restoration of chiral symmetry at finite temperature and $\\mu_5\

Charge flow in materials is controlled at the atomistic level through some model of the chemicalpotential, such as the Iczkowski-Margrave (IM) model. This model is built largely on heuristic arguments. Here a model Hamiltonian is constructed at the atomistic level commensurate with the IM model. Essential properties of the model Hamiltonian are presented, including a possible revision of the charge dependence in the IM model. Transitional properties of the model are shown to be central to regulating charge flow.

Due to the sign problem, it is exponentially difficult to study QCD on the lattice at finite chemicalpotential. In this letter we propose a method --an overlap ensuring multi-parameter reweighting technique-- to solve the problem. We apply this method and give the phase diagram of four-flavor QCD obtained on lattices 4^4 and 4\\cdot6^3. Our results are based on {\\cal{O}}(10^3-10^4) configurations.

Identifying new sources for small molecule discovery is necessary to help mitigate the continuous emergence of antibiotic-resistance in pathogenic microbes. Recent studies indicate that one potentially rich source of novel natural products is Actinobacterial symbionts associated with social...... phylogenetically diverse and chemically prolific Actinobacteria from solitary wasps suggests that insect-associated Actinobacteria can provide a valuable source of novel natural products of pharmaceutical interest....

Field-based studies are an essential component of research addressing the behavior of organic chemicals, and a unique line of evidence that can be used to assess bioaccumulation potential in chemical registration programs and aid in development of associated laboratory and modeling efforts. To aid scientific and regulatory discourse on the application of terrestrial field data in this manner, this article provides practical recommendations regarding the generation and interpretation of terrestrial field data. Currently, biota-to-soil-accumulation factors (BSAFs), biomagnification factors (BMFs), and bioaccumulation factors (BAFs) are the most suitable bioaccumulation metrics that are applicable to bioaccumulation assessment evaluations and able to be generated from terrestrial field studies with relatively low uncertainty. Biomagnification factors calculated from field-collected samples of terrestrial carnivores and their prey appear to be particularly robust indicators of bioaccumulation potential. The use of stable isotope ratios for quantification of trophic relationships in terrestrial ecosystems needs to be further developed to resolve uncertainties associated with the calculation of terrestrial trophic magnification factors (TMFs). Sampling efforts for terrestrial field studies should strive for efficiency, and advice on optimization of study sample sizes, practical considerations for obtaining samples, selection of tissues for analysis, and data interpretation is provided. Although there is still much to be learned regarding terrestrial bioaccumulation, these recommendations provide some initial guidance to the present application of terrestrial field data as a line of evidence in the assessment of chemical bioaccumulation potential and a resource to inform laboratory and modeling efforts.

Bacterial aerotaxis (the movement of a cell toward oxygen) was evaluated for its potential use in detecting the toxicity of chemicals to microorganisms. The level of toxicity was determined by the concentration of test chemicals resulting in a 50% inhibition of aerotaxis of Pseudomonas aeruginosa PAO1 after 40 min of exposure. The aerotactic responses of P. aeruginosa were measured by using chemotaxis well chambers. Each clear acrylic chamber had a lower and upper well separated by a polycarbonate filter with a uniform pore size of 8.0 microm. To automatically detect bacterial cells that crossed the filter in response to a gradient of oxygen, P. aeruginosa PAO1 was marked with green fluorescent protein (GFP), and the GFP fluorescence intensity in the upper well was continuously monitored by using a fluorescence spectrometer. By using this technique, volatile chlorinated aliphatic compounds, including trichloroethylene (TCE), trichloroethane, and tetrachloroethylene, were found to be inhibitory to bacterial aerotaxis, suggesting their possible toxicity to microorganisms. We also examined more than 20 potential toxicants for their ability to inhibit the aerotaxis of P. aeruginosa. Based on these experimental results, we concluded that bacterial aerotaxis has potential for use as a fast and reliable indicator in assessing the toxicity of chemicals to microorganisms.

Field-based studies are an essential component of research addressing the behavior of organic chemicals, and a unique line of evidence that can be used to assess bioaccumulation potential in chemical registration programs and aid in development of associated laboratory and modeling efforts. To aid scientific and regulatory discourse on the application of terrestrial field data in this manner, this article provides practical recommendations regarding the generation and interpretation of terrestrial field data. Currently, biota-to-soil-accumulation factors (BSAFs), biomagnification factors (BMFs), and bioaccumulation factors (BAFs) are the most suitable bioaccumulation metrics that are applicable to bioaccumulation assessment evaluations and able to be generated from terrestrial field studies with relatively low uncertainty. Biomagnification factors calculated from field-collected samples of terrestrial carnivores and their prey appear to be particularly robust indicators of bioaccumulation potential. The use of stable isotope ratios for quantification of trophic relationships in terrestrial ecosystems needs to be further developed to resolve uncertainties associated with the calculation of terrestrial trophic magnification factors (TMFs). Sampling efforts for terrestrial field studies should strive for efficiency, and advice on optimization of study sample sizes, practical considerations for obtaining samples, selection of tissues for analysis, and data interpretation is provided. Although there is still much to be learned regarding terrestrial bioaccumulation, these recommendations provide some initial guidance to the present application of terrestrial field data as a line of evidence in the assessment of chemical bioaccumulation potential and a resource to inform laboratory and modeling efforts.

In order to understand thermodynamical properties of N D-branes with chemicalpotentials associated with R-symmetry charges, we study a one dimensional large N gauge theory (bosonic BFSS type model) as a first step. This model is obtained through a dimensional reduction of a 1+D dimensional SU(N) Yang-Mills theory and we use a 1/D expansion to investigate the phase structure. We find three phases in the \\mu-T plane. We also show that all the adjoint scalars condense at large D and obtain a mass dynamically. This dynamical mass protects our model from the usual perturbative instability of massless scalars in a non-zero chemicalpotential. We find that the system is at least meta-stable for arbitrary large values of the chemicalpotentials in D \\to \\infty limit. We also explore the existence of similar condensation in higher dimensional gauge theories in a high temperature limit. In 2 and 3 dimensions, the condensation always happens as in one dimensional case. On the other hand, if the dimension is higher than...

Conservative thinkers such as Francis Fukuyama have produced a battery of objections to the transhumanist project of fundamentally enhancing human capacities. This article examines one of these objections, namely that by allowing some to greatly extend their capacities, we will undermine the fundamental moral equality of human beings. I argue that this objection is groundless: once we understand the basis for human equality, it is clear that anyone who now has sufficient capacities to count as a person from the moral point of view will continue to count as one even if others are fundamentally enhanced; and it is mistaken to think that a creature which had even far greater capacities than an unenhanced human being should count as more than an equal from the moral point of view.

The Nordic childcare policy model is often reviewed and even recommended internationally for its contribution to gender equality, high female labour force participation and, perhaps more indirectly, to a high fertility rate. Nordic childcare services and parental leave schemes have thus been...... portrayed in the literature as policies which have managed to facilitate a work–family model of dual earners and dual carers. However, the recent introduction of cash-for-care schemes seems to go against the Nordic dual earner/dual carer model and ideals of gender equality, in supporting parental (maternal...

Full Text Available Chemicals have become the backbone of manufacturing within industrialized economies. Being energy-intensive materials to produce, this sector is threatened by policies aimed at combating and adapting to climate change. This study examines the worst-case scenario for the U.S. chemicals industry when a medium CO2 price policy is employed. After examining possible industry responses, the study goes on to identify and provide a preliminary evaluation of potential opportunities to mitigate these impacts. If climate regulations are applied only in the United States, and no action is taken to invest in advanced low- and no-carbon technologies to mitigate the impacts of rising energy costs, the examination shows that climate policies that put a price on carbon could have substantial impacts on the competiveness of the U.S. chemicals industry over the next two decades. In the long run, there exist technologies that are available to enable the chemicals sector to achieve sufficient efficiency gains to offset and manage the additional energy costs arising from a climate policy.

A survey of the literature indicates that several chemicals whose reduced metabolites are capable of undergoing redox cycling in biological systems also possess significant teratogenic properties when tested in vivo. The authors have initiated investigations to determine whether the embryotoxic effects of such chemicals could result from their redox cycling properties and whether redox cycling could be an important mechanism in chemical teratogenesis. In order to obviate the potentially confounding influences of maternal factors, the initial studies have been performed with a whole embryo culture system with redox cycling agents added directly to the culture medium. Several representative redox cycling agents including doxorubicin, paraquat, a series of nitroheterocycles, nitrosofluorene, and diethylstilbestrol (converted metabolically to redox cycling quinone/semiquinone radicals) have been investigated thus far. The nitroheterocycles which bear nitro groups with comparatively high redox potentials produced a striking, asymmetric defect involving primarily the right half of the prosencephalic and mesencephalic regions. The effect was exacerbated under conditions of low O/sub 2/ tension. Accumulated data to date strongly suggest that reduction of the nitro group is an essential feature in the embryotoxic mechanism. Quinones (doxorubicin, paraquat) and compounds metabolically converted to quinones (diethylstilbestrol) appeared to produce embryotoxic effects via mechanisms not associated with redox cycling. Nitrosofluorene embryotoxicity was markedly exacerbated by changes in both intra- and extracellular glutathione levels, but definitive dependence on a radical-mediated effect or redox cycling was not demonstrated.

Results of a study of the potential for energy conservation by producing chemicals from by-product or waste carbon monoxide (CO) from industrial sources are summarized. Extensive compilations of both industrial sources and uses for carbon monoxide were developed and included. Reviews of carbon monoxide purification and concentration technology and preliminary economic evaluations of carbon monoxide concentration, pipeline transportation and utilization of CO in the synthesis of ammonia and methanol are included. Preliminary technical and economic feasibility studies were made of producing ammonia and methanol from the by-product CO produced by a typical elemental phosphorus plant. Methanol synthesis appears to be more attractive than ammonia synthesis when using CO feedstock because of reduced water gas shift and carbon dioxide removal requirements. The economic studies indicate that methanol synthesis from CO appears to be competitive with conventional technology when the price of natural gas exceeds $0.82/million Btu, while ammonia synthesis from CO is probably not competitive until the price of natural gas exceeds $1.90/million Btu. It is concluded that there appears to be considerable potential for energy conservation in the chemical industry, by collecting CO rather than flaring it, and using it to make major chemicals such as ammonia and methanol.

GHG (Increasing greenhouse gas) emissions in China imposes enormous pressure on China's government and society. The increasing GHG trend is primarily driven by the fast expansion of high energy-intensive sectors including the chemical industry. This study investigates energy consumption and CO{sub 2} emissions in the processes of chemical production in China through calculating the amounts of CO{sub 2} emissions and estimating the reduction potential in the near future. The research is based on a two-level perspective which treats the entire industry as Level one and six key sub-sectors as Level two, including coal-based ammonia, calcium carbide, caustic soda, coal-based methanol, sodium carbonate, and yellow phosphorus. These two levels are used in order to address the complexity caused by the fact that there are more than 40 thousand chemical products in this industry and the performance levels of the technologies employed are extremely uneven. Three scenarios with different technological improvements are defined to estimate the emissions of the six sub-sectors and analyze the implied reduction potential in the near future. The results highlight the pivotal role that regulation and policy administration could play in controlling the CO{sub 2} emissions by promoting average technology performances in this industry. (author)

Argues that if teachers maintain task involvement in all children, they will achieve justifiable form of educational equality. Discusses social and personal factors which influence task involvement, including value framework of school (i.e., purpose school is seen to serve), organizational strategies adopted to facilitate learning, and specific…

Full Text Available Some studies have already addressed the effects of occupational organic solvent exposure on the visually evoked potentials (VEPs. Visual system is an important target for Sulphur Mustard (SM toxicity. A number of Iranian victims of Sulphur Mustard (SM agent were apprehensive about the delay effect of SM on their vision and a possible delay effect of SM on their visual cortex. This investigation was performed on 34 individuals with a history of chemical exposure and a control group of 15 normal people. The Toennies electro-diagnosis device was used and its signals were saved as the latencies. The mean of N75, N140 and P100 of victims of chemical warfare (VCWs and control group indicated no significant results (P>0.05. The VCWs did not show any visual symptoms and there was no clear deficit in their VEPs.

Transport phenomena in porous media are commonplace in our daily lives. Examples and applications include heat and moisture transport in soils, baking and drying of food stuffs, curing of cement, and evaporation of fuels in wild fires. Of particular interest to this study are heat and moisture transport in unsaturated soils. Historically, mathematical models for these processes are derived by coupling classical Darcy's, Fourier's, and Fick's laws with volume averaged conservation of mass and energy and empirically based source and sink terms. Recent experimental and mathematical research has proposed modifications and suggested limitations in these classical equations. The primary goal of this thesis is to derive a thermodynamically consistent system of equations for heat and moisture transport in terms of the chemicalpotential that addresses some of these limitations. The physical processes of interest are primarily diffusive in nature and, for that reason, we focus on using the macroscale chemical potentia...

The surfaces of clay minerals, which are abundant in atmospheric mineral dust, serve as an important medium to catalyze ice nucleation. The lateral edge surface of 2:1 clay minerals is postulated to be a potential site for ice nucleation. However, experimental investigations of the edge surface structure itself have been limited compared to the basal planes of clay minerals. Density functional theory (DFT) computational studies have provided insights into the pyrophyllite edge surface. Pyrophyllite is an ideal surrogate mineral for the edge surfaces of 2:1 clay minerals as it possesses no or little structural charge. Of the two most-common hydrated edge surfaces, the AC edge, (1 1 0) surface in the monoclinic polytype notation, is predicted to be more stable than the B edge, (0 1 0) surface. These stabilities, however, were determined based on the total energies calculated at 0 K and did not consider environmental effects such as temperature and humidity. In this study, atomistic thermodynamics based on periodic DFT electronic calculations was applied to examine the effects of environmental variables on the structure and thermodynamic stability of the common edge surfaces in equilibrium with bulk pyrophyllite and water vapor. We demonstrate that the temperature-dependent vibrational energy of sorbed water molecules at the edge surface is a significant component of the surface free energy and cannot be neglected when determining the surface stability of pyrophyllite. The surface free energies were calculated as a function of temperature from 240 to 600 K and water chemicalpotential corresponding to conditions from ultrahigh vacuum to the saturation vapor pressure of water. We show that at lower water chemicalpotentials (dry conditions), the AC and B edge surfaces possessed similar stabilities; at higher chemicalpotentials (humid conditions) the AC edge surface was more stable than the B edge surface. At high temperatures, both surfaces showed similar stabilities

A critical component for identifying chemical biosignatures is the ability to assess in-situ the potential of an aqueous geochemical environment to generate and sustain life. On Mars or other solar bodies, in-situ chemical characterization could provide evidence as to whether the chemical composition of the regolith or evaporites in suspected ancient water bodies have been biologically influenced or possess the chemical parameters within which life may have existed, or may still exist. A variety of analytical techniques have been proposed for use in detecting and identify signatures of past or present life. These techniques fall into two groups; visual observation with instruments such as cameras or optical/atomic-force microscopes; or elemental chemical analysis with such instruments as X-ray fluorescence (XRF) and diffraction (XRD), a-proton backscatter (APX), y-ray, Mossbauer, Raman, IR, UV/VIS spectroscopies, gas chromatography (GC), or mass spectrometry (MS). Direct observation of an identifiable lifeform by the first set of instruments in a single sample is highly unlikely, especially for extinct organisms or on the surface. The later instruments can provide vital data as to the elemental mineralogy and geological history of the planet, but are highly inadequate for understanding the chemistry of the planet in terms of indigenous life or interactions with human explorers. Techniques such as XRD, XRF, and APX, provide elemental composition at high limits of detection. Some of this data can be extrapolated or interpolated to provide chemical parameters such as oxidation state or composition. Gas chromatography (GC) without standards and non-specific detectors, has little chance of identifying a mixture of unknown components. Combined with GC or by itself, mass spectrometry (MS) can provide identification of compounds, but in both cases the sample must be appropriately prepared for accurate and reliable analysis. Life as we know it, and probably identify it as

A class of Polyakov-loop-modified Nambu-Jona-Lasinio models has been used to support a conjecture that numerical simulations of lattice-regularized QCD defined with a chiral chemicalpotential can provide information about the existence and location of a critical end point in the QCD phase diagram drawn in the plane spanned by baryon chemicalpotential and temperature. That conjecture is challenged by conflicts between the model results and analyses of the same problem using simulations of lattice-regularized QCD (lQCD) and well-constrained Dyson-Schwinger equation (DSE) studies. We find the conflict is resolved in favor of the lQCD and DSE predictions when both a physically motivated regularization is employed to suppress the contribution of high-momentum quark modes in the definition of the effective potential connected with the Polyakov-loop-modified Nambu-Jona-Lasinio models and the four-fermion coupling in those models does not react strongly to changes in the mean field that is assumed to mock-up Polyakov-loop dynamics. With the lQCD and DSE predictions thus confirmed, it seems unlikely that simulations of lQCD with μ5>0 can shed any light on a critical end point in the regular QCD phase diagram.

Full Text Available Identifying new sources for small molecule discovery is necessary to help mitigate the continuous emergence of antibiotic-resistance in pathogenic microbes. Recent studies indicate that one potentially rich source of novel natural products is Actinobacterial symbionts associated with social and solitary Hymenoptera. Here we test this possibility by examining two species of solitary mud dauber wasps, Sceliphron caementarium and Chalybion californicum. We performed enrichment isolations from 33 wasps and obtained more than 200 isolates of Streptomyces Actinobacteria. Chemical analyses of 15 of these isolates identified 11 distinct and structurally diverse secondary metabolites, including a novel polyunsaturated and polyoxygenated macrocyclic lactam, which we name sceliphrolactam. By pairing the 15 Streptomyces strains against a collection of fungi and bacteria, we document their antifungal and antibacterial activity. The prevalence and anti-microbial properties of Actinobacteria associated with these two solitary wasp species suggest the potential role of these Streptomyces as antibiotic-producing symbionts, potentially helping defend their wasp hosts from pathogenic microbes. Finding phylogenetically diverse and chemically prolific Actinobacteria from solitary wasps suggests that insect-associated Actinobacteria can provide a valuable source of novel natural products of pharmaceutical interest.

Equations self-consistently describing chemical and mechanical equilibria in heterogeneous systems are derived. The equations are based on the lattice gas model using discrete distributions of molecules in space (on a scale comparable to molecular size) and continuum distributions of molecules (at short distances inside the cells) during their translational and vibrational motions. It is shown that the theory provides a unified description of the equilibrium distributions of molecules in three aggregate states and at their interfaces. Potential functions of intermolecular interactions (such as Mie pair potentials) in several coordination spheres that determine the compressibility of the lattice structure are considered. For simplicity, it is assumed that differences between the sizes of mixture components are small. Expressions for the local components of the pressure tensor inside multicomponent solid phases and heterogeneous systems (adsorptive, absorptive, and interfaces) are obtained. It is established that they can be used to calculate the lattice parameters of deforming phases and the thermodynamic characteristics of interfaces, including surface tension. The tensor nature of the chemicalpotential in heterogeneous systems is discussed.

We present a hydrodynamical description of the QCD Dirac spectrum at finite chemicalpotential as an uncompressible droplet in the complex eigenvalue space. For a large droplet, the fluctuation spectrum around the hydrostatic solution is gapped by a longitudinal Coulomb plasmon, and exhibits a frictionless odd viscosity. The stochastic relaxation time for the restoration/breaking of chiral symmetry is set by twice the plasmon frequency. The leading droplet size correction to the relaxation time is fixed by a universal odd viscosity to density ratio $\\eta_O/\\rho_0=(\\beta-1)/2$ for the three Dyson ensembles $\\beta=1,2,4$.

We report first thermodynamic measurements of the temperature derivative of chemicalpotential (d{\\mu}/dT) in two-dimensional (2D) electron systems. In order to test the technique we have chosen Schottky gated GaAs/AlGaAs heterojunctions and detected experimentally in this 2D system quantum magnetooscillations of d{\\mu}/dT. We also present a Lifshits-Kosevitch type theory for the d{\\mu}/dT magnetooscillations in 2D systems and compare the theory with experimental data. The magnetic field depe...

We calculate the photon emission rate and the electrical conductivity of the QGP at finite temperature and finite chemicalpotential using AdS/QCD approximations in an AdS Reissner Nordstrom background. To do so, we supposed the medium properties to be encoded in a geometric background. The results obtained in the hard wall and soft wall model are consistent with the observed phenomenology and they also in agree with other holographic results, as the D3/D7 or the Sakai Sugimoto models, suggesting the universality of AdS/CFT conjecture as tool to explore QCD.

A new and computationally efficient implementation of the variable charge method of Streitz and Mintmire (1994 Phys. Rev. B 50 11996) is presented. In particular a local chemicalpotential approach that optimizes the charge on only those atoms expected to be ionic is developed. By doing so, the charge fluctuation problem experienced in regions far from any oxygen is solved, leading to a linear minimization problem of the electrostatic energy. In the dilute oxygen limit, such an approach can lead to at least an order of magnitude saving in computation.

We compare the low eigenvalue spectra of the Overlap Dirac operator on two sets of configurations at $\\mu_I/\\mu_I^c$ = 0.5 and 1.5 generated with dynamical staggered fermions at these isospin chemicalpotential on $24^3 \\times 6$ lattices. We find very small changes in the number of zero modes and low lying modes which is in stark contrast with those across the corresponding finite temperature phases where one sees a drop across the phase transition. Possible consequences are discussed.

It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at non-zero chemicalpotential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at nonzero chemicalpotential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time-dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

We construct an effective action for QCD by expanding the quark determinant in powers of the chemicalpotential at finite temperature in the case of massless quarks. To cut the infinite series we adopt the Weinberg power counting criterium. We compute the minimal effective action ($\\sim p^4$), expanding in the external momentum, which implies the use of the Hard Thermal Loop approximation. Our main result is a gauge invariant expression for the phase of the functional determinant in QCD. Implications for lattice simulations are briefly discussed.

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in terms of the induced charges and dipole moments at the individual atomic sites. A chemicalpotential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for computer simulation is highlighted.

Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are studied experimentially in terms of pH dependent redox potential, solubility and stability, combined with single cell battery RFB tests on selected redox pairs. Data shows that both the solubility and redox potential are determined by the position of the side groups and only to a small extent by the number of side groups. Additionally, the chemical stability and possible degradation mechanisms leading to capacity loss over time are discussed. The main challenge for the development of all-organic RFBs is to identify a redox pair for the positive side with sufficiently high stability and redox potential that enables battery cell potentials above 1 V.

Recently,the LGBT community(including Lesbians,Gays,Bisexuals,Transgenders)has won big.In terms of their marriage rights,on July 2015,the Supreme Court of the United States has passed judegment to recognize same-sex marriage and grant most of their rights,which means one’s marriage with same sex is not only legal from then on,but also equal to that of opposite sex.

Anyone who has some basic knowledge about The Declaration of Independence might not be unfamiliar with the following lines,"We hold these truths to be self-evident,that all men are created equal,that they are endowed by their Creator with certain unalienable rights,that they are among these are life,liberty and the pursuit of happiness."Those words were truly respectable and encouraging at that time as well as

Full Text Available The article argues that economic inequality inevitably generates politicalinequality, which in turn reproduces economic inequality. Basic concepts areintroduced first along with strong caveats concerning the quality of the crossnationaldata on income distributions; historical patterns of income inequalityare summarized next, and with these preliminaries, a distinction is made betweenredistribution of consumption at a particular time and equalization of incomeearning capacities over time. Following this economic considerations, the articlediscussion moves to political factors that may block redistributions.

Despite growing concerns over the potential for hydraulic fracturing to impact drinking water resources, there are limited data available to identify chemicals used in hydraulic fracturing fluids that may pose public health concerns. In an effort to explore these potential hazards, a multi-criteria decision analysis (MCDA) framework was employed to analyze and rank selected subsets of these chemicals by integrating data on toxicity, frequency of use, and physicochemical properties that describe transport in water. Data used in this analysis were obtained from publicly available databases compiled by the United States Environmental Protection Agency (EPA) as part of a larger study on the potential impacts of hydraulic fracturing on drinking water. Starting with nationwide hydraulic fracturing chemical usage data from EPA's analysis of the FracFocus Chemical Disclosure Registry 1.0, MCDAs were performed on chemicals that had either noncancer toxicity values (n=37) or cancer-specific toxicity values (n=10). The noncancer MCDA was then repeated for subsets of chemicals reported in three representative states (Texas, n=31; Pennsylvania, n=18; and North Dakota, n=20). Within each MCDA, chemicals received scores based on relative toxicity, relative frequency of use, and physicochemical properties (mobility in water, volatility, persistence). Results show a relative ranking of these chemicals based on hazard potential, and provide preliminary insight into chemicals that may be more likely than others to impact drinking water resources. Comparison of nationwide versus state-specific analyses indicates regional differences in the chemicals that may be of more concern to drinking water resources, although many chemicals were commonly used and received similar overall hazard rankings. Several chemicals highlighted by these MCDAs have been reported in groundwater near areas of hydraulic fracturing activity. This approach is intended as a preliminary analysis, and represents one

Uncaria tomentosa (Willd.) DC. and U. guianensis (Aubl.) Gmel., known as cat's claw, are large woody vines native to the Amazonian and Central American rain forests. The species contain, in different proportions, indole and oxindole alkaloids, triterpenoid glycosides, sterols and proanthocyanidins. U. tomentosa can be chemically identified by its oxindole alkaloid profile and content, whereas U. guianensis has no satisfactorily established chemical markers. This work describes, for the first time, the isolation of kaempferol-3,7-O-(a)-dirhamnoside (kaempferitrin) in Uncaria species. Screening for this compound in leaves, stems or bark of both species through TLC and HPLC-DAD-MS showed the presence of kaempferitrin only in the leaves and stems of U. guianensis, at a ratio almost thirty six times greater in the leaves than in the stems. These results reveal the selectivity of U. guianensis to produce this bioactive flavonoid glycoside, and suggest this compound as a potentialchemical marker for the species.(author)

The human capital concept of neoclassical economics holds that increased education will lead to increased productivity and to higher wages. Job queue and labor market segmentation theories argue that improved education merely drives up employment criteria and that the socioeconomic background of the employee is a more significant indicator of…

The starting place for this essay is Knupfer and Room's insight that more restrictive norms around drinking and intoxication tend to be selectively applied to the economically dependent segments of society, such as women. However, since these authors wrote in 1964, women in the US and many other societies around the globe have experienced rising economic independence. The essay considers how the moral categories of acceptable drinking and drunkenness may have shifted alongside women's rising economic independence, and looks at evidence on the potential consequences for women's health and wellbeing. I argue that, as women have gained economic independence, changes in drinking norms have produced two different kinds of negative unintended consequences for women at high and low extremes of economic spectrum. As liberated women of the middle and upper classes have become more economically equal to men, they have enjoyed the right to drink with less restraint. For them, alongside the equal right to drink has come greater equality in exposure to alcohol-attributable harms, abuse and dependence. I further suggest that, as societies become more liberated, the economic dependency of low-income women is brought into greater question. Under such conditions, women in poverty-particularly those economically dependent on the state, such as welfare mothers-have become subject to more restrictive norms around drinking and intoxication, and more punitive social controls.

Formal potentials of the first reduction leading to dechlorination in dimethylformamide were obtained from convolution analysis of voltammetric data and confirmed by quantum chemical calculations for a series of polychlorinated benzenes: hexachlorobenzene (-2.02 V vs. Fc(+)/Fc), pentachloroanisole (-2.14 V), and 2,4-dichlorophenoxy- and 2,4,5-trichlorophenoxyacetic acids (-2.35 V and -2.34 V, respectively). The key parameters required to calculate the reduction potential, electron affinity and/or C-Cl bond dissociation energy, were computed at both DFT-D and CCSD(T)-F12 levels. Comparison of the obtained gas-phase energies and redox potentials with experiment enabled us to verify the relative energetics and the performance of various implicit solvent models. Good agreement with the experiment was achieved for redox potentials computed at the DFT-D level, but only for the stepwise mechanism owing to the error compensation. For the concerted electron transfer/C-Cl bond cleavage process, the application of a high level coupled cluster method is required. Quantum chemical calculations have also demonstrated the significant role of the π*ring and σ*C-Cl orbital mixing. It brings about the stabilisation of the non-planar, C2v-symmetric C6Cl6˙(-) radical anion, explains the experimentally observed low energy barrier and the transfer coefficient close to 0.5 for C6Cl5OCH3 in an electron transfer process followed by immediate C-Cl bond cleavage in solution, and an increase in the probability of dechlorination of di- and trichlorophenoxyacetic acids due to substantial population of the vibrational excited states corresponding to the out-of-plane C-Cl bending at ambient temperatures.

Full Text Available The problem premises and the objectives followed: the idea of inserting the equality principle between the freedom and the justice principles is manifested in positive law in two stages, as a general idea of all judicial norms and as requirement of the owner of a subjective right of the applicants of an objective law. Equality in face of the law and of public authorities can not involve the idea of standardization, of uniformity, of enlisting of all citizens under the mark of the same judicial regime, regardless of their natural or socio-professional situation. Through the Beijing Platform and the position documents of the European Commission we have defined the integrative approach of equality as representing an active and visible integration of the gender perspective in all sectors and at all levels. The research methods used are: the conceptualist method, the logical method and the intuitive method necessary as means of reasoning in order to argue our demonstration. We have to underline the fact that the system analysis of the research methods of the judicial phenomenon doesn’t agree with “value ranking”, because one value cannot be generalized in rapport to another. At the same time, we must fight against a methodological extremism. The final purpose of this study is represented by the reaching of the perfecting/excellence stage by all individuals through the promotion of equality and freedom. This supposes the fact that the existence of a non-discrimination favourable frame (fairness represents a means and a condition of self-determination, and the state of perfection/excellency is a result of this self-determination, the condition necessary for the obtaining of this nondiscrimination frame for all of us and in conditions of freedom for all individuals, represents the same condition that promotes the state of perfection/excellency. In conclusion we may state the fact that the equality principle represents a true catalyst of the

We continue the investigation of thermodynamical properties of the BPS Skyrme model. In particular, we analytically compute the baryon chemicalpotential both in the full field theory and in a mean-field approximation. In the full field theory case, we find that the baryon chemicalpotential is always exactly proportional to the baryon density, for arbitrary solutions. We further find that, in the mean-field approximation, the BPS Skyrme model approaches the Walecka model in the limit of high density - their thermodynamical functions as well as the equation of state agree in this limit. This fact allows to read off some properties of the $\\omega$-meson from the BPS Skyrme action, even though the latter model is entirely based on the (pionic) $SU(2)$ Skyrme field. On the other hand, at low densities, at the order of the usual nuclear matter density, the equations of state of the two models are no longer universal, such that a comparison depends on some model details. Still, also the BPS Skyrme model gives rise...

The finite temperature chiral and deconfinement phase transitions at zero density for light and heavy quarks, respectively, have analytic continuations to imaginary chemicalpotential. At some critical imaginary chemicalpotential, they meet the Roberge-Weiss transition between adjacent $Z3$ sectors. For light and heavy quarks, where the chiral and deconfinement transitions are first order, the transition lines meet in a triple point. For intermediate masses chiral or deconfinement transitions are crossover and the Roberge-Weiss transition ends in a second order point. At the boundary between these regimes the junction is a tricritical point, as shown in studies with $N_f=2,3$ flavors of staggered and Wilson quarks on $N_\\tau=4$ lattices. Employing finite size scaling we investigate the nature of this point as a function of quark mass for $N_f=2$ flavors of Wilson fermions with a temporal lattice extent of $N_\\tau=6$. In particular we are interested in the change of the location of tricritical points compared...

We investigate the order of the finite temperature chiral symmetry restoration transition for QCD with two massless fermions, by using a novel method, based on simulating imaginary values of the quark chemicalpotential $\\mu=i\\mu_i,\\mu_i\\in\\mathbb{R}$. Our method exploits the fact that, for low enough quark mass $m$ and large enough chemicalpotential $\\mu_i$, the chiral transition is decidedly first order, then turning into crossover at a critical mass $m_c(\\mu)$. It is thus possible to determine the critical line in the $m - \\mu^2$ plane, which can be safely extrapolated to the chiral limit by taking advantage of the known tricritical indices governing its shape. We test this method with standard staggered fermions and the result of our simulations is that $m_c(\\mu=0)$ is positive, so that the phase transition at zero density is definitely first order in the chiral limit, on our coarse $N_t=4$ lattices with $a\\simeq 0.3\\,\\mathrm{fm}$.

Full Text Available Primary sensory afferents of the dorsal root and trigeminal ganglia constantly transmit sensory information depicting the individual's physical and chemical environment to higher brain regions. Beyond the typical trigeminal stimuli (e.g. irritants, environmental stimuli comprise a plethora of volatile chemicals with olfactory components (odorants. In spite of a complete loss of their sense of smell, anosmic patients may retain the ability to roughly discriminate between different volatile compounds. While the detailed mechanisms remain elusive, sensory structures belonging to the trigeminal system seem to be responsible for this phenomenon. In order to gain a better understanding of the mechanisms underlying the activation of the trigeminal system by volatile chemicals, we investigated odorant-induced membrane potential changes in cultured rat trigeminal neurons induced by the odorants vanillin, heliotropyl acetone, helional, and geraniol. We observed the dose-dependent depolarization of trigeminal neurons upon application of these substances occurring in a stimulus-specific manner and could show that distinct neuronal populations respond to different odorants. Using specific antagonists, we found evidence that TRPA1, TRPM8, and/or TRPV1 contribute to the activation. In order to further test this hypothesis, we used recombinantly expressed rat and human variants of these channels to investigate whether they are indeed activated by the odorants tested. We additionally found that the odorants dose-dependently inhibit two-pore potassium channels TASK1 and TASK3 heterologously expressed In Xenopus laevis oocytes. We suggest that the capability of various odorants to activate different TRP channels and to inhibit potassium channels causes neuronal depolarization and activation of distinct subpopulations of trigeminal sensory neurons, forming the basis for a specific representation of volatile chemicals in the trigeminal ganglia.

Graphite fluoride fibers can be produced by fluorinating pristine or intercalated graphite fibers. The higher the degree of graphitization of the fibers, the higher the temperature needed to reach the same degree of fluorination. Pitched based fibers were fluorinated to flourine-to-carbon atom rations between 0 and 1. The graphite fluoride fibers with a fluorine-to-carbon atom ration near 1 have extensive visible structural damage. On the other hand, fluorination of fibers pretreated with bromine or fluorine and bromine result in fibers with a fluorine-to-carbon atom ratio nearly equal to 0.5 with no visible structural damage. The electrical resistivity of the fibers is dependent upon the fluorine to carbon atom ratio and ranged from .01 to 10 to the 11th ohm/cm. The thermal conductivity of these fibers ranged from 5 to 73 W/m-k, which is much larger than the thermal conductivity of glass, which is the regular filler in epoxy composites. If graphite fluoride fibers are used as a filler in epoxy or PTFE, the resulting composite may be a high thermal conductivity material with an electrical resistivity in either the insulator or semiconductor range. The electrically insulating product may provide heat transfer with lower temperature gradients than many current electrical insulators. Potential applications are presented.

The chemicalpotential of water may play an important role in adsorption and capillary condensation of water under multiphase conditions at geologic CO2 storage sites. Injection of large volumes of anhydrous CO2 will result in changing values of the chemicalpotential of water in the supercritical CO2 phase. We hypothesize that the chemicalpotential will at first reflect the low concentration of dissolved water in the dry CO2. As formation water dissolves into and is transported by the CO2 phase, the chemicalpotential of water will increase. We present a pore-scale model of the CO2-water interface or menisci configuration based on the augmented Young-Laplace equation, which combines adsorption on flat surfaces and capillary condensation in wedge-shaped pores as a function of chemicalpotential of water. The results suggest that, at a given chemicalpotential for triangular and square pores, liquid water saturation will be less in the CO2-water system under potential CO2 sequestration conditions relative to the air-water vadose zone system. The difference derives from lower surface tension of the CO2-water system and thinner liquid water films, important at pore sizes capillary effects will likely be minimal in reservoir rocks, but still may be important in finer grained, clayey caprocks, where very small pores may retain water and draw water back into the system via adsorption and capillary condensation, if dry-out and then rewetting were to occur.

Public domain and commercial in silico tools were compared for their performance in predicting the skin sensitization potential of chemicals. The packages were either statistical based (Vega, CASE Ultra) or rule based (OECD Toolbox, Toxtree, Derek Nexus). In practice, several of these in silico tools are used in gap filling and read-across, but here their use was limited to make predictions based on presence/absence of structural features associated to sensitization. The top 400 ranking substances of the ATSDR 2011 Priority List of Hazardous Substances were selected as a starting point. Experimental information was identified for 160 chemically diverse substances (82 positive and 78 negative). The prediction for skin sensitization potential was compared with the experimental data. Rule-based tools perform slightly better, with accuracies ranging from 0.6 (OECD Toolbox) to 0.78 (Derek Nexus), compared with statistical tools that had accuracies ranging from 0.48 (Vega) to 0.73 (CASE Ultra - LLNA weak model). Combining models increased the performance, with positive and negative predictive values up to 80% and 84%, respectively. However, the number of substances that were predicted positive or negative for skin sensitization in both models was low. Adding more substances to the dataset will increase the confidence in the conclusions reached. The insights obtained in this evaluation are incorporated in a web database www.asopus.weebly.com that provides a potential end user context for the scope and performance of different in silico tools with respect to a common dataset of curated skin sensitization data.

In the absence of the widespread distribution of modern cooking fuels in developing countries, efforts are being made to utilise biomass residues which abound in most of these countries. This is intended to replace portions of firewood and charcoal and thereby reduce the cutting down of forests for fuel purposes. Briquettes from agro-residues have therefore been promoted as a better replacement to firewood and charcoals for heating, cooking and other industrial applications in both urban and rural communities. This study sought to assess the physico-chemical properties of charcoal briquettes produced in Ghana and also establish demand for and willingness of potential users to substitute charcoal and firewood with a charcoal briquette. A laboratory experiment was conducted to determine the physicochemical characteristics of the briquettes. This was done prior to the distribution of the briquette to potential users to collaborate their views or otherwise on the handling and burning characteristics of the charcoal briquette. A survey was undertaken a week later using questionnaires to access the willingness of the potential users to use the briquettes. Sixty respondents were purposively selected from households and the hospitality industry for the survey. Results of the physico-chemical assessment of the briquettes were as follows: length (75 to 120 mm), moisture content (5.7% dry basis), density (1.1 g/cm{sup 3}), ash content (2.6%), fixed carbon (20.7%), volatile matter (71%) and calorific value (4,820 kcal/kg). Responses from the survey indicated that the briquette is easy to ignite, has a long burning time and has good heat output. Respondents also observed that the briquettes did not give off sparks and had less smoke and ash content as compared to the regular charcoal they often used. Finally, 93% of the respondents indicated their willingness to use the briquettes if the price was comparable to charcoal. (orig.)

The application of depletive stripping chronopotentiometry at scanned deposition potential (SSCP) to metal ion speciation analysis of chemically heterogeneous complex systems is described. In this electroanalytical stripping technique, metal which is accumulated in the electrode during the depositio

The three-dimensional XY model is studied at finite chemicalpotential using complex Langevin dynamics. The validity of the approach is probed at small chemicalpotential using imaginary chemicalpotential and continuity arguments, and at larger chemicalpotential by comparison with the world line method. While complex Langevin works for larger beta, we find that it fails for smaller beta, in the region of the phase diagram corresponding to the disordered phase. Diagnostic tests are developed to identify symptoms correlated with incorrect convergence. We argue that the erroneous behaviour at smaller beta is not due to the sign problem, but rather resembles dynamics observed in complex Langevin simulations of simple models with complex noise.

Skin sensitizers chemically modify skin proteins rendering them immunogenic. Sensitizing chemicals have been divided into applicability domains according to their suspected reaction mechanism. The widely accepted Schiff base applicability domain covers aldehydes and ketones, and detailed structure-activity-modeling for this chemical group was presented. While Schiff base formation is the obvious reaction pathway for these chemicals, the in silico work was followed up by limited experimental work. It remains unclear whether hydrolytically labile Schiff bases can form sufficiently stable epitopes to trigger an immune response in the living organism with an excess of water being present. Here, we performed experimental studies on benzaldehydes of highly differing skin sensitization potential. Schiff base formation toward butylamine was evaluated in acetonitrile, and a detailed SAR study is presented. o-Hydroxybenzaldehydes such as salicylaldehyde and the oakmoss allergens atranol and chloratranol have a high propensity to form Schiff bases. The reactivity is highly reduced in p-hydroxy benzaldehydes such as the nonsensitizing vanillin with an intermediate reactivity for p-alkyl and p-methoxy-benzaldehydes. The work was followed up under more physiological conditions in the peptide reactivity assay with a lysine-containing heptapeptide. Under these conditions, Schiff base formation was only observable for the strong sensitizers atranol and chloratranol and for salicylaldehyde. Trapping experiments with NaBH₃CN showed that Schiff base formation occurred under these conditions also for some less sensitizing aldehydes, but the reaction is not favored in the absence of in situ reduction. Surprisingly, the Schiff bases of some weaker sensitizers apparently may react further to form stable peptide adducts. These were identified as the amides between the lysine residues and the corresponding acids. Adduct formation was paralleled by oxidative deamination of the parent

This paper presents new detector that is used to mitigate intersymbol interference introduced by bandlimited channels. This detector is named equalized near maximum likelihood detector which combines nonlinear equalizer and near maximum likelihood detector. Simulation results show that the performance of equalized near maximum likelihood detector is better than the performance of nonlinear equalizer but worse than near maximum likelihood detector.

Full Text Available We derive dual representations for O(N and CP(N−1 models on the lattice. In terms of the dual variables the partition sums have only real and positive contributions also at finite chemicalpotential. Thus the complex action problem of the conventional formulation is overcome and using the dual variables Monte Carlo simulations are possible at arbitrary chemicalpotential.

Civilization, industrialization, and urbanization create an environment where humans are continuously exposed to endocrine disrupting chemicals (EDCs). Some of breast cancers and endometrial cancer, which are the most common female malignant neoplasms, are estrogen-dependent tumors. Prolonged exposure to estrogens or substances with estrogenic properties may be a risk factor for their development. This paper aimed to discuss the potential adverse effect of EDCs on human health, including the role of EDCs in hormone-dependent carcinogenesis. A review of literature regarding the sources of environmental exposure to EDCs and molecular mechanisms of their action was performed. We analyzed the possible mechanisms of how these substances alter the function of the endocrine system, resulting in adverse health effects. Hundreds of substances with endocrine disrupting potential have been identified in our environment. There is accumulating evidence linking exposure to EDCs with the development of mammary and endometrial cancer. By interacting with steroid receptors, EDCs can impact the cellular processes potentially leading to carcinogenesis. There are also data showing the effect of EDCs on immune dysfunction. During lifespan, people are usually exposed to a mixture of various EDCs, which complicates the assessment of individual substances or compounds implicated in cancer development. As the prevalence of hormone-dependent tumors among women continues to increase, their successful prevention is of human benefit. Institutions representing medicine, science, industry, and governments should develop joint strategies to decrease exposure to EDC, and thus to reduce the risk of hormonedependent tumors in women.

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Classical trajectory study of nuclear motion on the Born-Oppenheimer potential energy surfaces is now one of the standard methods of chemical dynamics. In particular, this approach is inevitable in the studies of large molecular systems. However, as soon as more than a single potential energy surface is involved due to nonadiabatic coupling, such a naive application of classical mechanics loses its theoretical foundation. This is a classic and fundamental issue in the foundation of chemistry. To cope with this problem, we propose a generalization of classical mechanics that provides a path even in cases where multiple potential energy surfaces are involved in a single event and the Born-Oppenheimer approximation breaks down. This generalization is made by diagonalization of the matrix representation of nuclear forces in nonadiabatic dynamics, which is derived from a mixed quantum-classical representation of the electron-nucleus entangled Hamiltonian [Takatsuka, K. J. Chem. Phys. 2006, 124, 064111]. A manifestation of quantum fluctuation on a classical subsystem that directly contacts with a quantum subsystem is discussed. We also show that the Hamiltonian thus represented gives a theoretical foundation to examine the validity of the so-called semiclassical Ehrenfest theory (or mean-field theory) for electron quantum wavepacket dynamics, and indeed, it is pointed out that the electronic Hamiltonian to be used in this theory should be slightly modified.

This report identifies twelve building block chemicals that can be produced from sugars via biological or chemical conversions. The twelve building blocks can be subsequently converted to a number of high-value bio-based chemicals or materials. Building block chemicals, as considered for this analysis, are molecules with multiple functional groups that possess the potential to be transformed into new families of useful molecules. The twelve sugar-based building blocks are 1,4-diacids (succinic, fumaric and malic), 2,5-furan dicarboxylic acid, 3-hydroxy propionic acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid, levulinic acid, 3-hydroxybutyrolactone, glycerol, sorbitol, and xylitol/arabinitol.

A study regarding marine species for toxicity testing for Alaska conditions was presented and the potential adverse impacts of a large marine oil spill in cold water were discussed with the objective to determine if the spill should be treated by the use of oil dispersants. Without dispersion, the oil can pollute marine epifauna and can deposit on beaches. The decision to apply dispersants to a marine oil spill requires knowledge of the toxicity of the undispersed oil to pelagic marine life occurring via natural dispersion as opposed to the toxicity of the oil-dispersant mixture. Most standard toxicity tests apply to warm water species. This paper discussed the need to have a standard test species relevant to Alaska waters for toxicity testing. In this study, toxicity testing was done according to the methods of the Chemical Response to Oil Spills : Ecological Effects Research Forum (CROSERF). The testing included capturing adult species in the winter and holding them until larval hatching. Toxicity testing was completed in a narrow time frame before hatching ceased. Many chemical samples were tested. Topsmelt, urchins, shellfish, mysids, copepods, pink salmon fry, and tidepool sculpin were considered by the author to be the most useful for certain types of toxicity testing. 29 refs.

Despite the now vast body of two-dimensional materials under study, bilayer graphene remains unique in two ways: it hosts a simultaneously tunable band gap and electron density; and stems from simple fabrication methods. These two advantages underscore why bilayer graphene is critical as a material for optoelectronic applications. In the work that follows, we calculate the one- and two-photon absorption coefficients for degenerate interband absorption in a graphene bilayer hosting an asymmetry gap and adjustable chemical potential—all at finite temperature. Our analysis is comprehensive, characterizing one- and two-photon absorptive behavior over wide ranges of photon energy, gap, chemicalpotential, and thermal broadening. The two-photon absorption coefficient for bilayer graphene displays a rich structure as a function of photon energy and band gap due to the existence of multiple absorption pathways and the nontrivial dispersion of the low energy bands. This systematic work will prove integral to the design of bilayer-graphene-based nonlinear optical devices.

Origanum dubium Boiss. is a flavouring herb widely used in Cyprus. In this study, both lipophilic and polar extracts of the aerial parts of O. dubium were investigated for their chemical contents and their antioxidant potential. Overall, 20 constituents were isolated and identified, belonging mainly to three significant classes of compounds: terpenes, phenolic derivatives, such as hydroquinone glycosides and flavonoids and alicyclic derivatives. None of them was previously reported as constituent of O. dubium The inhibitory potencies of all total extracts and the isolated compounds on lipid peroxidation and their interaction with 1,1-diphenyl-picrylhydrazyl (DPPH) activity is discussed. The polar extract showed strong interaction with DPPH stable radical and significant inhibition of lipoxygenase and lipid peroxidation.

Up to now, the use of carbon dioxide as a renewable C. carbon source plays in the current public debate on CCS technology only a minor role. Though, the chemical utilization of the generally unreactive classified molecule provides same very interesting synthesis routes, which take place without toxic starting materials like phosgene. In this review a number of syntheses using CO{sub 2}, which are currently in development, will be briefly presented. Although most of them have only been investigated on laboratory or miniplant scale and require further development, they demonstrate the high potential of carbon dioxide in industrial syntheses far beyond the traditional applications such as urea or salicylic acid syntheses. Concepts for the synthesis of formic acid and a {delta}-lactone, as well as developments in photosynthesis will be presented. A crucial role in nearly all these conversions plays the catalytic activation of carbon dioxide. (orig.)

We construct a gravity dual of a boost-invariant flow of an N=4 SU(N) supersymmetric Yang-Mills gauge theory plasma with chemicalpotential. We present both a first-order corrected late-time solution in Eddington-Finkelstein coordinates and a zeroth-order solution in parametric form in Fefferman-Graham coordinates. The resulting background takes the form of a time-dependent AdS Reissner-Nordstroem-type black hole whose horizons move into the bulk of the AdS space. The solution correctly reproduces the energy and charge density as well as the viscosity of the plasma previously computed in the literature. (orig.)

We show that the QCD Dirac spectrum at finite chemicalpotential using a 2-matrix model in the spontaneously broken phase, is amenable to a generic 2-dimensional effective action on a curved eigenvalue manifold. The eigenvalues form a droplet with strong screening and non-linear plasmons. The droplet is threaded by a magnetic vortex which is at the origin of a Berry phase. The adiabatic transport in the droplet maps onto the one in the fractional quantum Hall effect, suggesting that composite fermions at half filling are Dirac particles. We use this observation to argue for two novel anomalous effects in the edge transport of composite fermions, and conversely on a novel contribution to the QCD quark condensate in a rotating frame.

We discuss chiral perturbation theory for two and three quark flavors in the epsilon expansion at next-to-next-to-leading order (NNLO) including a small imaginary chemicalpotential. We calculate finite-volume corrections to the low-energy constants $\\Sigma$ and $F$ and determine the non-universal modifications of the theory, i.e., modifications that cannot be mapped to random matrix theory (RMT). In the special case of two quark flavors in an asymmetric box we discuss how to minimize the finite-volume corrections and non-universal modifications by an optimal choice of the lattice geometry. Furthermore we provide a detailed calculation of a special version of the massless sunset diagram at finite volume.

The overlap Dirac operator at nonzero quark chemicalpotential involves the computation of the sign function of a non-Hermitian matrix. In this talk we present an iterative method, first proposed by us in Ref. [1], which allows for an efficient computation of the operator, even on large lattices. The starting point is a Krylov subspace approximation, based on the Arnoldi algorithm, for the evaluation of a generic matrix function. The efficiency of this method is spoiled when the matrix has eigenvalues close to a function discontinuity. To cure this, a small number of critical eigenvectors are added to the Krylov subspace, and two different deflation schemes are proposed in this augmented subspace. The ensuing method is then applied to the sign function of the overlap Dirac operator, for two different lattice sizes. The sign function has a discontinuity along the imaginary axis, and the numerical results show how deflation dramatically improves the efficiency of the method.

Magnetic susceptibility of the quark and electron gas is calculated in a closed form for any chemicalpotential μ summing the whole Matsubara series. For the quark gas and small μ≪T a strong rise with T is found due to Polyakov loop factors L(T), in good agreement with lattice data. For the electron gas the lowest Matsubara term (n = 1) contributes 40% larger than the exact answer. In the case of small T, √ {eB} ≳ T, the oscillations as functions of eB occur, characteristic of the de Haas-van Alphen effect. Results are compared with available lattice data and with the case of relativistic electron gas, which obtains putting L(T)≡1.

We compute the finite-temperature and matter density corrections to the S-parameter at the one loop level. At non-zero temperature T and matter density Lorentz symmetry breaks and therefore we suggest a suitable generalization of the S-parameter. By computing the plasma correction, we discover a reduction of the S-parameter in the physically relevant region of small external momenta for any non-zero chemicalpotential and T. In particular, the S-parameter vanishes at small m/T, where m is the mass of the fermions, due to the finite extent of the temporal direction. Our results are directly applicable to the determination of the S-parameter via first principle lattice simulations performed with anti-periodic boundary conditions in the temporal direction.

We solve a new chiral random two-matrix theory by means of biorthogonal polynomials for any matrix size N. By deriving the relevant kernels we find explicit formulas for all (n,k)-point spectral (mixed or unmixed) correlation functions. In the microscopic limit we find the corresponding scaling functions, and thus derive all spectral correlators in this limit as well. We extend these results to the ordinary (non-chiral) ensembles, and also there provide explicit solutions for any finite size N, and in the microscopic scaling limit. Our results give the general analytical expressions for the microscopic correlation functions of the Dirac operator eigenvalues in theories with imaginary baryon and isospin chemicalpotential, and can be used to extract the tree-level pion decay constant from lattice gauge theory configurations. We find exact agreement with previous computations based on the low-energy effective field theory in the two special cases where comparisons are possible.

We study the symmetry behavior of the Gross-Neveu model in three and two dimensions with random chemicalpotential. This is equivalent to a four-fermion model with charge conjugation symmetry as well as Z_2 chiral symmetry. At high temperature the Z_2 chiral symmetry is always restored. In three dimensions the initially broken charge conjugation symmetry is not restored at high temperature, irrespective of the value of the disorder strength. In two dimensions and at zero temperature the charge conjugation symmetry undergoes a quantum phase transition from a symmetric state (for weak disorder) to a broken state (for strong disorder) as the disorder strength is varied. For any given value of disorder strength, the high-temperature behavior of the charge conjugation symmetry is the same as its zero-temperature behavior. Therefore, in two dimensions and for strong disorder strength the charge conjugation symmetry is not restored at high temperature.

We consider a model for adsorption of a simple fluid in disordered polydisperse adsorbents. The fluid consists of hard sphere particles. On the other hand, the adsorbents of this study are modeled as a collection of hard spheres with their diameter obeying a certain distribution function. Our focus is in the evaluation of the chemicalpotential of the fluid immersed in such a polydisperse material. It permits us to obtain porosity and pore size distribution for the adsorbent, as well as a set of adsorption isotherms. The latter have been calculated theoretically and by grand canonical Monte Carlo simulations. We observe that the width of assumed polydispersity distribution affects all the properties of the system. Nevertheless, the effect of matrix packing is dominant in determining adsorption for this class of models. We are convinced that the matrix structures generated via more sophisticated algorithms would exhibit stronger effects of polydispersity on the entire set of properties of adsorbed simple fluids.

In this lecture we discuss various properties of the phase factor of the fermion determinant for QCD at nonzero chemicalpotential. Its effect on physical observables is elucidated by comparing the phase diagram of QCD and phase quenched QCD and by illustrating the failure of the Banks-Casher formula with the example of one-dimensional QCD. The average phase factor and the distribution of the phase are calculated to one-loop order in chiral perturbation theory. In quantitative agreement with lattice QCD results, we find that the distribution is Gaussian with a width $\\sim \\mu T \\sqrt V$ (for $m_\\pi \\ll T \\ll \\Lambda_{\\rm QCD}$). Finally, we introduce, so-called teflon plated observables which can be calculated accurately by Monte Carlo even though the sign problem is severe.

a predictive approach enabling more efficient selection of plants for the development of traditional medicine and lead discovery. However, this relationship has rarely been rigorously tested and the potential predictive power is consequently unknown. Results: We produced a phylogenetic hypothesis...... for the medicinally important plant subfamily Amaryllidoideae (Amaryllidaceae) based on parsimony and Bayesian analysis of nuclear, plastid, and mitochondrial DNA sequences of over 100 species. We tested if alkaloid diversity and activity in bioassays related to the central nervous system are significantly correlated......Background: During evolution, plants and other organisms have developed a diversity of chemical defences, leading to the evolution of various groups of specialized metabolites selected for their endogenous biological function. A correlation between phylogeny and biosynthetic pathways could offer...

During the past year we have concentrated on defining the circumstances under which methyl methanesulfonate (MMS), benzo(a) pyrene (BP), and 7,12-dimethylbenz(a)anthracene (DMBA) interact with Friend virus (FLV) to produce leukemia. The optimum scheduling for each and also the effective dose levels of the chemicals have been partially determined. There are at least three critical factors which govern whether or not a leukemogenic interaction can be shown between the chemical agents and the virus. These are chemical dose, virus dose, and their relative time of administration. The most critical of these is virus dose. The optimum virus dose is that which results in between 25 and 40% incidence of leukemia within 40 days after virus infection when virus is given alone. The chemical carcinogens have a lower dose threshold, below which no significant potentiating effect can be observed. The only upper limit would appear to be acute drug toxicity. The third element, timing, is equally critical and varies according to the chemical. This variation may reflect different mechanisms of action by the chemical agents and/or different pharmacology. Data on the effects of MMS, BP, and DMBA on the immune system have indicated that the viral enhancement is probably not dependent on this function. Further enhancement of the potentiation of viral leukemogenesis was observed using benzo(a)pyrene and caffeine, indicating that the inhibition by caffeine of DNA repair may be an important factor in virus potentiation. (ERB)

This study examines inter-brand, intra-brand and intra-model variations in volatile organic chemical (VOC) levels inside new cars. The effect of temperature on interior VOC levels was examined using model automobiles with and without the air-conditioning running. Potential sources of VOC were assessed by comparing VOC levels with two interior trims (leather and fabric) and by analyzing VOC emissions from various interior components. Five brands of new car, both domestic and imported, were tested. Twelve targeted VOCs were collected on solid sorbents and analyzed using thermal desorption and GC/FID. VOCs from interior parts and adhesives were identified using solid phase micro-extraction (SPME) coupled with GC/MS. The VOC concentrations varied markedly among brands and within models, and individual VOC levels ranged from below the detection limit (a few mug per cubic meter) to thousands of mug per cubic meter. The intra-model variability (mean, 47%) in the VOC levels was approximately 50% that within each brand (mean, 95%). Although interior trim levels affected VOC levels, the effects differed among brands. Reduction of the cabin temperature reduced most VOC levels, but the impact was not statistically significant. Screening tests for VOCs from interior parts revealed that butylated hydroxytoluene (BHT), a common anti-oxidant, was the most common chemical. Long-chain aliphatic hydrocarbons, particularly C14-C17, were identified in most grease (lubricant) samples, and toluene and xylenes were ubiquitously present in adhesive samples. Process-related compounds, such as plasticizer, were also identified in interior parts. In-cabin VOC levels varied significantly among makes/models and interior trims. Concerned consumers should purchase older new cars from manufacturers since VOC levels inside car cabins normally declines over time. Improved processes or materials with lower VOC emission potential should be used to minimize in-cabin VOC sources for new cars.

As a part of an international validation of the in vivo rat alkaline comet assay (comet assay) initiated by the Japanese Center for the Validation of Alternative Methods (JaCVAM) we examined six chemicals for potential to induce DNA damage: 2-acetylaminofluorene (2-AAF), N-nitrosodimethylamine (DMN), o-anisidine, 1,2-dimethylhydrazine dihydrochloride (1,2-DMH), sodium chloride, and sodium arsenite. DNA damage was evaluated in the liver and stomach of 7- to 9-week-old male Sprague Dawley rats. Of the five genotoxic carcinogens tested in our laboratory, DMN and 1,2-DMH were positive in the liver and negative in the stomach, 2-AAF and o-anisidine produced an equivocal result in liver and negative results in stomach, and sodium arsenite was negative in both liver and stomach. 1,2-DMH and DMN induced dose-related increases in hedgehogs in the same tissue (liver) that exhibited increased DNA migration. However, no cytotoxicity was indicated by the neutral diffusion assay (assessment of highly fragmented DNA) or histopathology in response to treatment with any of the tested chemicals. Therefore, the increased DNA damage resulting from exposure to DMN and 1,2-DMH was considered to represent a genotoxic response. Sodium chloride, a non-genotoxic non-carcinogen, was negative in both tissues as would be predicted. Although only two (1,2-DMH and DMN) out of five genotoxic carcinogens produced clearly positive results in the comet assay, the results obtained for o-anisidine and sodium arsenite in liver and stomach cells are consistent with the known mode of genotoxicity and tissue specificity exhibited by these carcinogens. In contrast, given the known genotoxic mode-of-action and target organ carcinogenicity of 2-AAF, it is unclear why this chemical failed to convincingly increase DNA migration in the liver. Thus, the results of the comet assay validation studies conducted in our laboratory were considered appropriate for five out of the six test chemicals.

It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

–electrolyte interface. Lack of atomic-level information about the interface has limited the fundamental understanding, which further limits the opportunity for optimization. The atomic structure of the interface is affected by electrode potential, chemicalpotential of oxygen ions, temperature, and gas pressures...

of the tax burden between them, depending on how the tax base, depending on the type of taxpayer and according to other criteria. Another coordinated taxation is part of contemporary consumerist polticilor new tax, taxing certain income, especially income individuals is marked by the overall objective of capitalist society, that consumption growth. Fiscal policies are policies the new contemporary consumerism. And this phenomenon influences the distribution of the tax burden among taxpayers, more or less fair. What is tax fairness and how we can quantify? Here's a question that I try to raspunt from equality before the law tax payers. Equality before the tax law is not a primary goal of modern tax policy, it losing ground to tax efficiency goals and its economic and social components. On the other hand though fiscal phenomenon can help to ensure social peace through taxation to keep Sean absolute size of the tax burden and the fact that all are equal before the law, tax law and within given social policies in broadly, social security or insurance in respect restrains can be promoted by themselves and less by fiscal policy.

Full Text Available The recent digital transmission systems impose the application of channel equalizers with short training time and high tracking rate. Equalization techniques compensate for the time dispersion introduced by communication channels and combat the resulting inter-symbol interference (ISI effect. Given a channel of unknown impulse response, the purpose of an adaptive equalizer is to operate on the channel output such that the cascade connection of the channel and the equalizer provides an approximation to an ideal transmission medium. Typically, adaptive equalizers used in digital communications require an initial training period, during which a known data sequence is transmitted. A replica of this sequence is made available at the receiver in proper synchronism with the transmitter, thereby making it possible for adjustments to be made to the equalizer coefficients in accordance with the adaptive filtering algorithm employed in the equalizer design. In this paper, an overview of the current state of the art in adaptive equalization techniques has been presented.

Full Text Available Various species of berries have been reported to contain several polyphenolic compounds, such as anthocyanins and flavonols, which are known to possess high antioxidant activity and may be beneficial for human health. To our knowledge, a thorough chemical analysis of polyphenolics in species of these plants native to Newfoundland, Canada has not been conducted. The primary objective of this study was to determine the polyphenolic compounds present in commercial extracts from Newfoundland berries, which included blueberries (V. angustifolium, lingonberries (V. vitis-idaea and black currant (Ribes lacustre. Anthocyanin and flavonol glycosides in powdered extracts from Ribes lacustre and the Vaccinium species were identified using the high performance liquid chromatographic (HPLC separation method with mass spectrometric (MS detection. The identified compounds were extracted from dried berries by various solvents via ultrasonication followed by centrifugation. A reverse-phase analytical column was employed to identify the retention time of each chemical component before submission for LC–MS analysis. A total of 21 phenolic compounds were tentatively identified in the three species. Further, we tested the effects of the lingonberry extract for its ability to protect neurons and glia from trauma utilizing an in vitro model of cell injury. Surprisingly, these extracts provided complete protection from cell death in this model. These findings indicate the presence of a wide variety of anthocyanins and flavonols in berries that grow natively in Newfoundland. These powdered extracts maintain these compounds intact despite being processed from berry fruit, indicating their potential use as dietary supplements. In addition, these recent findings and previous data from our lab demonstrate the ability of compounds in berries to protect the nervous system from traumatic insults.

Background, Aim and Scope: Sediments act as a sink for toxic substances (heavy metals, organic pollutants) and, consequently, dredged materials often contain pollutants which are above safe limits. In polluted anaerobic sediments, the presence of sulphides and redox potential changes creates a favorable condition for sulphide oxidation to sulphate, resulting in potential toxic metal release. The oxidation reaction is catalyzed by several microorganisms. Some clean up measures, such as dredging, can initiate the process. The aim of the present work is to assess the acidification and metal release risk in the event of sediment dredging and also to compare two different acid base account techniques with the resuspension results. The oxidation mechanism by means of inoculation with an Acidithiobacillus ferrooxidans strain was also evaluated. Materials and Methods: The sediments were chemically characterized (pH; organic oxidizable carbon; acid volatile sulphides; total sulphur; moisture; Cr, Cu and Zn aqua regia contents). A metal sequential extraction procedure (Community Bureau of Reference, BCR technique) was applied to calculate the Acid Producing Potential (APP) and Acid Consuming Capacity (ACC) of the sediment samples through Fe, Ca{sup 2+} and SO{sub 4}{sup 2-} measurements. The acid base account was also performed by the Sobek methodology (Acid producing potential - AP - calculated with total sulphur and neutralization potential - NP - by titration of the remaining acid after a reaction period with the sample). Fresh sediments were placed in agitated shake flasks and samples were taken at different times to evaluate pH, SO{sub 4}{sup 2-} and Cr, Cu, Zn and Fe{sup 2+} concentration. Some of the systems were inoculated with an Acidithiobacillus ferrooxidans strain to assess the biological catalysis on sulphide oxidation. Results: Sediment chemical characterization showed high organic matter content (5.4-10.6%), total sulphur (0.36-0.86%) and equivalent CaCO{sub 3

Within the EU, the management of the risks of chemicals currently falls under a new legislation called Registration, Evaluation, and Authorization of Chemicals (REACH). Within the next 10 years, existing (eco)toxicological data gaps for the more than 100 000 chemicals on the European Inventory of E

Disinfection by-products (DBP) formed from natural organic matter and disinfectants like chlorine and chloramine may cause adverse health effects. Here, we evaluate how the quantity and quality of natural organic matter and other precursors influence the formation of DBPs during chlorination and chloramination using a comprehensive approach including chemical analysis of regulated and emerging DBPs, total organic halogen quantification, organic matter characterisation and bioanalytical tools. In vitro bioassays allow us to assess the hazard potential of DBPs early in the chain of cellular events, when the DBPs react with their molecular target(s) and activate stress response and defence mechanisms. Given the reactive properties of known DBPs, a suite of bioassays targeting reactive modes of toxic action including genotoxicity and sensitive early warning endpoints such as protein damage and oxidative stress were evaluated in addition to cytotoxicity. Coagulated surface water was collected from three different drinking water treatment plants, along with reverse osmosis permeate from a desalination plant, and DBP formation potential was assessed after chlorination and chloramination. While effects were low or below the limit of detection before disinfection, the observed effects and DBP levels increased after disinfection and were generally higher after chlorination than after chloramination, indicating that chlorination forms higher concentrations of DBPs or more potent DBPs in the studied waters. Bacterial cytotoxicity, assessed using the bioluminescence inhibition assay, and induction of the oxidative stress response were the most sensitive endpoints, followed by genotoxicity. Source waters with higher dissolved organic carbon levels induced increased DBP formation and caused greater effects in the endpoints related to DNA damage repair, glutathione conjugation/protein damage and the Nrf2 oxidative stress response pathway after disinfection. Fractionation studies

This report identifies twelve building block chemicals that can be produced from sugars via biological or chemical conversions. The twelve building blocks can be subsequently converted to a number of high-value bio-based chemicals or materials. Building block chemicals, as considered for this analysis, are molecules with multiple functional groups that possess the potential to be transformed into new families of useful molecules. The twelve sugar-based building blocks are 1,4-diacids (succinic, fumaric and malic), 2,5-furan dicarboxylic acid, 3-hydroxy propionic acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid, levulinic acid, 3-hydroxybutyrolactone, glycerol, sorbitol, and xylitol/arabinitol. In addition to building blocks, the report outlines the central technical barriers that are preventing the widespread use of biomass for products and chemicals.

Full Text Available In our work, the effects of radio frequency / microwave on the morphology, chemical composition and the antioxidant power of the plant Lycopersicon esculentum Mill. grown in our laboratory have been accomplished. The obtained results showed that after 10 days of exposure of this plant to electromagnetic fields with high frequency (1250 MHz the stems were long with less leaves than the non exposed plant. However, after 20 days of exposure to this same frequency the stems were long and contain more leaves than the non exposed plant. These leaves were larger and thicker in comparison with those of the non exposed plant. On the other side, the phytochemical screening of the ethanolic extract revealed the presence of flavonoids in the exposed and non exposed plant. Alkaloids, phenols and saponins were only present in non exposed plant. The tannins were absent in the exposed and non exposed plant. Therefore, resins were highly expressed in the exposed plant. On the other side, the x-ray fluorescence indicated the presence of various trace elements more particularly niobium and molybdenum. After exposure, the amount of these elements varies. On the other hand, the DPPH and H2O2 tests showed an important decrease in the antioxidant potential after exposure to studied frequency. This decrease was from 42 % to 18 % at the concentration 0.5 mg/ml. All of these results show that the high frequency emitted by the electromagnetic fields exert a strong effect on the plant and by consequence on human health.

Impatiens (Impatiens walleriana) has been shown to be a potential cadmium (Cd) hyperaccumulator, but its mechanisms in accumulation and detoxification have not been reported. Rooted cuttings of Impatiens were planted in artificially Cd-contaminated soils for 50 days with total target concentrations of 0, 10, 20, 40, 80, and 120 mg/kg. The subcellular distribution and chemical forms of Cd in the different organs were analyzed after the pot experiment. Compared with the control group, various Cd treatments affected the growth exhibitions of Impatiens, but most of them were not statistically significant. The Cd accumulation of different organs increased with an increase in the soil Cd concentrations for most of the treatments, and it was in the decreasing order of root>stem>leaf. In the roots of Impatiens, Cd was mainly compartmentalized in the soluble fraction (Fs), which has a high migration capacity and will further translocate to the shoot. The Cd was mainly compartmentalized in the cell wall fraction (Fcw) in the shoots as a mechanism of tolerance. Most of the Cd in the various organs of Impatiens was mainly in the forms of pectate and protein-integrated (FNaCl), whereas a minor portion was a water soluble fraction (FW). The experimental results show that the Cd in the Fs, FW, and FNaCl in the roots of Impatiens had a high mobility and will further translocate to the shoot. They could be used to estimate the Cd accumulated in the shoots of Impatiens.

We report electrical measurements of the current-induced spin polarization of the surface current in topological insulator devices where contributions from bulk and surface conduction can be disentangled by electrical gating. The devices use a ferromagnetic tunnel junction (permalloy/Al 2O3 ) as a spin detector on a back-gated (Bi,Sb ) 2Te3 channel. We observe hysteretic voltage signals as the magnetization of the detector ferromagnet is switched parallel or antiparallel to the spin polarization of the surface current. The amplitude of the detected voltage change is linearly proportional to the applied dc bias current in the (Bi,Sb ) 2Te3 channel. As the chemicalpotential is tuned from the bulk bands into the surface state band, we observe an enhancement of the spin-dependent voltages up to 300% within the range of the electrostatic gating. Using a simple model, we extract the spin polarization near charge neutrality (i.e., the Dirac point).

We solve a random two-matrix model with two real asymmetric matrices whose primary purpose is to describe certain aspects of quantum chromodynamics with two colours and dynamical fermions at nonzero quark chemicalpotential mu. In this symmetry class the determinant of the Dirac operator is real but not necessarily positive. Despite this sign problem the unquenched matrix model remains completely solvable and provides detailed predictions for the Dirac operator spectrum in two different physical scenarios/limits: (i) the epsilon-regime of chiral perturbation theory at small mu, where mu^2 multiplied by the volume remains fixed in the infinite-volume limit and (ii) the high-density regime where a BCS gap is formed and mu is unscaled. We give explicit examples for the complex, real, and imaginary eigenvalue densities including Nf=2 non-degenerate flavours. Whilst the limit of two degenerate masses has no sign problem and can be tested with standard lattice techniques, we analyse the severity of the sign problem...

The interactions of heavy quarks with the partonic environment at finite temperature $T$ and finite quark chemicalpotential $\\mu_q$ are investigated in terms of transport coefficients within the Dynamical Quasi-Particle model (DQPM) designed to reproduce the lattice-QCD results (including the partonic equation of state) in thermodynamic equilibrium. These results are confronted with those of nuclear many-body calculations close to the critical temperature $T_c$. The hadronic and partonic spatial diffusion coefficients join smoothly and show a pronounced minimum around $T_c$, at $\\mu_q=0$ as well as at finite $\\mu_q$. Close and above $T_c$ its absolute value matches the lQCD calculations for $\\mu_q=0$. The smooth transition of the heavy quark transport coefficients from the hadronic to the partonic medium corresponds to a cross over in line with lattice calculations, and differs substantially from perturbative QCD (pQCD) calculations which show a large discontinuity at $T_c$. This indicates that in the vicini...

The semiclassical description of Skyrmions at small isospin chemicalpotential $\\mu_I$ is carefully analyzed. We show that when the calculation of the energy of a nucleon is performed using the straightforward generalization of the vacuum sector techniques ($\\mu_I=0$), together with the "natural" assumption $\\mu_I = {\\cal O} (N_c^0)$, the proton and neutron masses are nonlinear in $\\mu_I$ in the regime $|\\mu_I| < m_\\pi$. Although these nonlinearities turn out to be numerically quite small, such a result fails to strictly agree with the very robust prediction that for those values of $\\mui$ the energy excitations above the vacuum are linear in $\\mu_I$. The resolution of this paradox is achieved by studying the realization of the large $N_c$ limit of $QCD$ in the Skyrme model at finite $\\mui$. This is done in a simplified context devoid of the technical complications present in the Skyrme model but which fully displays the general scaling behavior with $N_c$. The analysis shows that the paradoxical result ap...

The Labík and Smith Monte Carlo simulation technique to implement the Widom particle insertion method is applied using Molecular Dynamics (MD) instead to calculate numerically the insertion probability, P0(η ,σ0) , of tracer hard-sphere (HS) particles of different diameters, σ0, in a host HS fluid of diameter σ and packing fraction, η , up to 0.5. It is shown analytically that the only polynomial representation of -ln ⁡P0 (η ,σ0) consistent with the limits σ0→0 and σ0→∞ has necessarily a cubic form, c0(η ) +c1(η ) σ0 /σ +c2(η ) (σ0/σ ) 2 +c3(η ) (σ0/σ ) 3 . Our MD data for -ln ⁡P0 (η ,σ0) are fitted to such a cubic polynomial and the functions c0(η ) and c1(η ) are found to be statistically indistinguishable from their exact solution forms. Similarly, c2(η ) and c3(η ) agree very well with the Boublík-Mansoori-Carnahan-Starling-Leland and Boublík-Carnahan-Starling-Kolafa formulas. The cubic polynomial is extrapolated (high density) or interpolated (low density) to obtain the chemicalpotential of the host fluid, or σ0→σ , as β μex =c0+c1+c2+c3 . Excellent agreement between the Carnahan-Starling and Carnahan-Starling-Kolafa theories with our MD data is evident.

Full Text Available Ground-level ozone is a secondary pollutant produced photochemically from reactions of NOx with peroxy radicals produced during VOC degradation. Chemical transport models use simplified representations of this complex gas-phase chemistry to predict O3 levels and inform emission control strategies. Accurate representation of O3 production chemistry is vital for effective predictions. In this study, VOC degradation chemistry in simplified mechanisms is compared to that in the near-explicit MCM mechanism using a boxmodel and by "tagging" all organic degradation products over multi-day runs, thus calculating the Tagged Ozone Production Potential (TOPP for a selection of VOC representative of urban airmasses. Simplified mechanisms that aggregate VOC degradation products instead of aggregating emitted VOC produce comparable amounts of O3 from VOC degradation to the MCM. First day TOPP values are similar across mechanisms for most VOC, with larger discrepancies arising over the course of the model run. Aromatic and unsaturated aliphatic VOC have largest inter-mechanisms differences on the first day, while alkanes show largest differences on the second day. Simplified mechanisms break down VOC into smaller sized degradation products on the first day faster than the MCM impacting the total amount of O3 produced on subsequent days due to secondary chemistry.

Full Text Available This study describes the chemical speciation of Pb, Zn, Cu, Cr, As, and Sn in soil of former tin mining catchment. Total five sites were selected for sampling and subsequent subsamples were collected from each site in order to create a composite sample for analysis. Samples were analysed by the sequential extraction procedure using optical emission spectrometry (ICP OES. Small amounts of Cu, Cr, and As retrieved from the exchangeable phase, the ready available for biogeochemical cycles in the ecosystem. Low quantities of Cu and As could be taken up by plants in these kind of acidic soils. Zn not detected in the bioavailable forms while Pb is only present in negligible amounts in very few samples. The absence of mobile forms of Pb eliminates the toxic risk both in the trophic chain and its migration downwards the soil profile. The results also indicate that most of the metals have high abundance in residual fraction indicating lithogenic origin and low bioavailability of the metals in the studied soil. The average potential mobility for the metals giving the following order: Sn > Cu > Zn > Pb > Cr > As.

We describe a computationally efficient molecular simulation methodology for calculating the concentration dependence of the chemicalpotentials of both solute and solvent in aqueous electrolyte solutions, based on simulations of the salt chemicalpotential alone. We use our approach to study the predictions for aqueous NaCl solutions at ambient conditions of these properties by the recently developed polarizable force fields (FFs) AH/BK3 of Kiss and Baranyai (J. Chem. Phys. 2013, 138, 204507) and AH/SWM4-DP of Lamoureux and Roux (J. Phys. Chem. B 2006, 110, 3308 - 3322) and by the nonpolarizable JC FF of Joung and Cheatham tailored to SPC/E water (J. Phys. Chem. B 2008, 112, 9020 - 9041). We also consider their predictions of the concentration dependence of the electrolyte activity coefficient, the crystalline solid chemicalpotential, the electrolyte solubility, and the solution specific volume. We first highlight the disagreement in the literature concerning calculations of solubility by means of molecular simulation in the case of the JC FF and provide strong evidence of the correctness of our methodology based on recent independently obtained results for this important test case. We then compare the predictions of the three FFs with each other and with experiment and draw conclusions concerning their relative merits, with particular emphasis on the salt chemicalpotential and activity coefficient vs concentration curves and their derivatives. The latter curves have only previously been available from Kirkwood-Buff integrals, which require approximate numerical integrations over system pair correlation functions at each concentration. Unlike the case of the other FFs, the AH/BK3 curves are nearly parallel to the corresponding experimental curves at moderate and higher concentrations. This leads to an excellent prediction of the water chemicalpotential via the Gibbs-Duhem equation and enables the activity coefficient curve to be brought into excellent agreement

Full Text Available Endocrine disruptors such as polychlorinated biphenyls (PCBs, diethylstilbestrol (DES and dichlorodiphenyltrichloroethane (DDT are agents that interfere with the endocrine system and cause adverse health effects. Huge public health concern about endocrine disruptors has arisen. One of the mechanisms of endocrine disruption is through binding of endocrine disruptors with the hormone receptors in the target cells. Entrance of endocrine disruptors into target cells is the precondition of endocrine disruption. The binding capability of a chemical with proteins in the blood affects its entrance into the target cells and, thus, is very informative for the assessment of potential endocrine disruption of chemicals. α-fetoprotein is one of the major serum proteins that binds to a variety of chemicals such as estrogens. To better facilitate assessment of endocrine disruption of environmental chemicals, we developed a model for α-fetoprotein binding activity prediction using the novel pattern recognition method (Decision Forest and the molecular descriptors calculated from two-dimensional structures by Mold2 software. The predictive capability of the model has been evaluated through internal validation using 125 training chemicals (average balanced accuracy of 69% and external validations using 22 chemicals (balanced accuracy of 71%. Prediction confidence analysis revealed the model performed much better at high prediction confidence. Our results indicate that the model is useful (when predictions are in high confidence in endocrine disruption risk assessment of environmental chemicals though improvement by increasing number of training chemicals is needed.

Endocrine disruptors such as polychlorinated biphenyls (PCBs), diethylstilbestrol (DES) and dichlorodiphenyltrichloroethane (DDT) are agents that interfere with the endocrine system and cause adverse health effects. Huge public health concern about endocrine disruptors has arisen. One of the mechanisms of endocrine disruption is through binding of endocrine disruptors with the hormone receptors in the target cells. Entrance of endocrine disruptors into target cells is the precondition of endocrine disruption. The binding capability of a chemical with proteins in the blood affects its entrance into the target cells and, thus, is very informative for the assessment of potential endocrine disruption of chemicals. α-fetoprotein is one of the major serum proteins that binds to a variety of chemicals such as estrogens. To better facilitate assessment of endocrine disruption of environmental chemicals, we developed a model for α-fetoprotein binding activity prediction using the novel pattern recognition method (Decision Forest) and the molecular descriptors calculated from two-dimensional structures by Mold² software. The predictive capability of the model has been evaluated through internal validation using 125 training chemicals (average balanced accuracy of 69%) and external validations using 22 chemicals (balanced accuracy of 71%). Prediction confidence analysis revealed the model performed much better at high prediction confidence. Our results indicate that the model is useful (when predictions are in high confidence) in endocrine disruption risk assessment of environmental chemicals though improvement by increasing number of training chemicals is needed.

A research project has investigated the biogas potential of pre-screened source-separated organic waste. Wastes from five Danish cities have been pre-treated by three methods: screw press; disc screen; and shredder and magnet. This paper outlines the sampling procedure used, the chemical composit......A research project has investigated the biogas potential of pre-screened source-separated organic waste. Wastes from five Danish cities have been pre-treated by three methods: screw press; disc screen; and shredder and magnet. This paper outlines the sampling procedure used, the chemical...

We extend the previous study of dilepton production using [S. Somorendro Singh and Y. Kumar, Can. J. Phys. 92 (2014) 31] based on a simple quasiparticle model of quark-gluon plasma (QGP). In this model, finite value of quark mass uses temperature dependent chemicalpotential the so-called Temperature Dependent ChemicalPotential Quark Mass (TDCPQM). We calculate dilepton production in the relevant range of mass region. It is observed that the production rate is marginally enhanced from the earlier work. This is due to the effect of TDCPQM and its effect is highly significant in the production of dilepton.

We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemicalpotential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemicalpotential. Our analytical results are also applicable to other physical systems in the same symmetry class.

We study the influence of external electric, $E$, and magnetic, $B$, fields parallel to each other, and of a chiral chemicalpotential, $\\mu_5$, on the chiral phase transition of Quantum Chromodynamics. Our theoretical framework is a Nambu-Jona-Lasinio model with a contact interaction. Within this model we compute the critical temperature of chiral symmetry restoration, $T_c$, as a function of the chiral chemicalpotential and field strengths. We find that the fields inhibit and $\\mu_5$ enhances chiral symmetry breaking, in agreement with previous studies.

The highest mercury (Hg) wet deposition in the United States of America (USA) occurs along the Gulf of Mexico, and in the southern and central Mississippi River Valley. Gaseous oxidized Hg (GOM) is thought to be a major contributor due to high water solubility and reactivity. Therefore, it is critical to understand concentrations, potential for wet and dry deposition, and GOM compounds present in the air. Concentrations and dry-deposition fluxes of GOM were measured and calculated for Naval Air Station Pensacola Outlying Landing Field (OLF) in Florida using data collected by a Tekran® 2537/1130/1135, the University of Nevada Reno Reactive Mercury Active System (UNRRMAS) with cation exchange and nylon membranes, and the Aerohead samplers that use cation-exchange membranes to determine dry deposition. Relationships with Tekran®-derived data must be interpreted with caution, since the GOM concentrations measured are biased low depending on the chemical compounds in air and interferences with water vapor and ozone.Criteria air pollutants were concurrently measured. This allowed for comparison and better understanding of GOM.In addition to other methods previously applied at OLF, use of the UNRRMAS provided a platform for determination of the chemical compounds of GOM in the air. Results from nylon membranes with thermal desorption analyses indicated seven GOM compounds in this area, including HgBr2, HgCl2, HgO, Hg-nitrogen and sulfur compounds, and two unknown compounds. This indicates that the site is influenced by different gaseous phase reactions and sources. Using back-trajectory analysis during a high-GOM event related to high CO, but average SO2, indicated air parcels moved from the free troposphere and across Arkansas, Mississippi, and Alabama at low elevation (compounds. Overall, GOM chemistry indicates oxidation reactions with local mobile source pollutants and long-range transport.In order to develop methods to measure GOM concentrations and chemistry, and

In this paper, using path integral techniques we derive a model-independent formula for the pressure density (μ, T) (or equivalently the partition function) of Quantum Chromodynamics (QCD), which gives the equation of state (EOS) of QCD at finite chemicalpotential and temperature. In this formula the pressure density (μ, T) consists of two terms: the first term (μ,T) T=0) is a #-independent (but T-dependent) constant; the second term is totally determined by G[μ, T] (p ωn) (the dressed quark propagator at finite μ and finite T), which contains all the nontrivial μ-dependence. Then, in the framework of the rainbow-ladder approximation of the Dyson-Schwinger (DS) approach and under the approximation of neglecting the μ-dependence of the dressed gluon propagator, we show that G[μ, T] (p, ωn) can be obtained from G[T] (p, ωn) (the dressed quark propagator at μ = 0) by the substitution ωn →ωn + iμ. This result facilitates numerical calculations considerably. By this result, once G[T](p, ωn) is known, one can determine the EOS of QCD under the above approximations (up to the additive term (μ, T)[T=0). Finally, a comparison of the present EOS of QCD and the EOS obtained in the previous literatures in the framework of the rainbow-ladder approximation of the DS approach is given. It is found that the EOS given in the previous literatures does not satisfy the thermodynamic relation p(μ, T) = T.

Full Text Available ABSTRACTEssential oils have the potential to be used as bioherbicides, and possess the advantage of their biodegradability, high structural diversity and reduced natural resistance to weeds. The essential oils of the leaves and rhizomes of Hedychium coronarium, an exotic invasive plant adapted to different regions of Brazil, were extracted by hydrodistillation and characterised chemically by Gas-Liquid Chromatography and Gas-Liquid Chromatography/Mass Spectrometry. Allelopathic activity was determined using methodologies that evaluate the effects of volatility and direct contact on seed germination and seedling vigour in the lettuce. The major constituents of the essential oil from the leaves were β-pinene (46.9%, α-pinene (19.2% and β-caryophyllene (13.2% and from the rhizomes, β-pinene (41.5%, 1.8-cineole (23.6% and α-pinene (13.1%. When analysing the volatile effects of the essential oils, it was seen that their concentration did not affect seedling first germination count or total germination. The essential oil from the rhizomes was more effective than the essential oil from the leaves in reducing seedling response for SGI, dry weight, and length of the roots and shoots. When evaluating the effect of direct contact with the essential oils, it was seen that both oils reduced the response of all the variables under evaluation, and that in addition, the oil from the rhizomes caused greater reductions than that from the leaves, again for all variables. These results can be attributed to the higher levels of monoterpenes present in the essential oil from the rhizomes, mainly the presence of 1.8-cineole.

To gain insight regarding the adverse outcome pathways leading to developmental toxicity following exposure to chemicals, we evaluated ToxCast™ Phase I chemicals in an adherent mouse embryonic stem cell (mESC) assay and identified a redox sensitive pathway that correlated with al...

Little is known regarding the adverse outcome pathways responsible for developmental toxicity following exposure to chemicals. An evaluation of Toxoast™ Phase I chemicals in an adherent mouse embryonic stem cell (mESC) assay revealed a redox sensitive pathway that correlated with...

Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size dis

Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size dis

Although the gas cracked from oil has been believed to be one of the important sources in highly ma-tured marine basins, there are still some debates on its resource potentials and chemical and isotopic compositions. In this study a Cambrian-sourced marine oil sample from the Silurian reservoir of well TZ62 in the central Tarim basin was pyrolyzed using sealed gold tubes with two different pyrolysis schemes: continuous pyrolysis in a closed system and stepwise semi-open pyrolysis. The results show that the maximum weight yield of C1-5 gases occurs at EasyRo=2.3% and the residual gas poten-tial after this maturity is only 43.4 mL/g, about 12% of the yield of 361 mL/g at EasyRo=2.3%. Combined with the results of kinetic modeling, the main stage of gas generation from oil cracking is believed within the EasyRo=1.6%-2.3%. The increase in the volume yield of C1-5 gases at EasyRo2.3% in a closed system is mainly related to the re-cracking of previously formed C2-5 wet gases, not the direct cracking of oil. The stepwise pyrolysis experiments show that the gas from the cracking of residual oil at EasyRo2.3% is characterized by very high dryness index (higher than 92%) and heavy methane carbon isotopes ranging from -28.7‰ to -26.7‰, which is quite different from the gases from the con-tinuous pyrolysis in a closed system. The kinetic modeling of methane carbon isotope fractionation shows that the carbon isotopes of methane within the main stage of gas generation (EasyRo<2.3%) are far lighter than the carbon isotopes of the precursor oils under a geological heating rate of 2℃/Ma. The above observations and results provide some new clues to the accurate recognition and objective re-source evaluation of oil cracking gas in highly mature marine basins.

Background: Gymnema sylvestre, a vulnerable plant species, is mentioned in Indian Pharmacopeia as an antidiabetic drug Objective: Study of genetic and chemical diversity and its implications in accessions of G. sylvestre Materials and Methods: Fourteen accessions of G. sylvestre collected from Central India and assessment of their genetic and chemical diversity were carried out using ISSR (inter simple sequence repeat) and HPLC (high performance liquid chromatography) fingerprinting methods Results: Among the screened 40 ISSR primers, 15 were found polymorphic and collectively produced nine unique accession-specific bands. The maximum and minimum numbers of amplicones were noted for ISSR-15 and ISSR-11, respectively. The ISSR -11 and ISSR-13 revealed 100% polymorphism. HPLC chromatograms showed that accessions possess the secondary metabolites of mid-polarity with considerable variability. Unknown peaks with retention time 2.63, 3.41, 23.83, 24.50, and 44.67 were found universal type. Comparative hierarchical clustering analysis based on foresaid fingerprints indicates that both techniques have equalpotential to discriminate accessions according to percentage gymnemic acid in their leaf tissue. Second approach was noted more efficiently for separation of accessions according to their agro-climatic/collection site Conclusion: Highly polymorphic ISSRs could be utilized as molecular probes for further selection of high gymnemic acid yielding accessions. Observed accession specific bands may be used as a descriptor for plant accessions protection and converted into sequence tagged sites markers. Identified five universal type peaks could be helpful in identification of G. sylvestre-based various herbal preparations. SUMMARY Nine accession specific unique bandsFive marker peaks for G. sylvestre.Suitability of genetic and chemical fingerprinting Abbreviations used: HPLC: High Performance Liquid Chromatography, ISSR: Inter Simple Sequence Repeats, CTAB: Cetyl

Full Text Available Distant cells can communicate with each other through a variety of methods. Two such methods involve electrical and/or chemical mechanisms. Non-chemical, distant cellular interactions may be another method of communication that cells can use to modify the behavior of other cells that are mechanically separated. Moreover, non-chemical, distant cellular interactions may explain some cases of confounding effects in Cell Biology experiments. In this article, we review non-chemical, distant cellular interactions studies to try to shed light on the mechanisms in this highly unconventional field of cell biology. Despite the existence of several theories that try to explain the mechanism of non-chemical, distant cellular interactions, this phenomenon is still speculative. Among candidate mechanisms, electromagnetic waves appear to have the most experimental support. In this brief article, we try to answer a few key questions that may further clarify this mechanism.

The features of sol-gels, incorporating pH-sensitive dyes, designed as potential substrates for fiber-optic chemical sensors, have been investigated in terms of a variety of characteristics resulting from the preparation methods used and following the storage of samples for a period of several years. These materials, organically doped sol-gels, have been used as the heart of a number of prototype chemical sensing instruments, and a key issue in their effective use in instrumentation is their long-term durability and stability. In this work, it has been shown that such aged gel substrates can withstand immersion in water, drying, and reimmersion without fragmenting. Such impregnated gels were shown to still exhibit strong fluorescence, although some changes to the gel structure, determined from microhardness measurements, were observed and reported, reflecting their potential for use in chemically sensitive fiber optic-based instruments.

Full Text Available As a country of Southern European mentality Italy may be taken as the nearest-to-the-Balkans model of the gender equality mechanisms and necessity of their existence. Italy also might be taken as a model of domain and methods of functioning of the gender equality mechanisms as well as their connections with the EU development funds. Besides the Italian Ministry for Rights and Equal opportunities and the National Committee, the attention was paid to the whole range of local mechanisms and legal regulations dealing with advancement of women’s employment and counteracting discrimination on the labor market. In the text are analyzed through the five chapters the Italian mechanisms/institutions for gender equality as located within the European institutional environment but also within the context of Italian recent history of struggle against gender based discrimination. It was stressed that the essence of the accumulated European institutional wisdom is in diversity of the gender equality bodies rather then in their uniformity. Although the Italian mechanisms for gender equality are part of the European institutional environment their aim is to meet the internal needs for advancement of gender equality. Besides, the mechanisms also meet the demands of the international standards comprised in the documents issued by the UN and the EU. In European countries these mechanisms are frequently established and function in the domains of the labor and employment regulations, but also are located within the human rights portfolios while somewhere are connected with the minority rights and equal opportunity implementation.

In this work, we address the concept of the chemicalpotential [mu] in classical and quantum gases towards the calculation of the equation of state [mu] = [mu](n, T) where n is the particle density and "T" the absolute temperature using the methods of equilibrium statistical mechanics. Two cases seldom discussed in elementary textbooks are…

We consider the two-dimensional Blume-Capel model with zero chemicalpotential and small magnetic field evolving on a large but finite torus. We obtain sharp estimates for the transition time, we characterize the set of critical configurations, and we prove the metastable behavior of the dynamics as the temperature vanishes.

A detailed study of the doping dependence of valence- and core-level spectra of Bi2Sr2Ca1-xYxCu2O8+delta leads to the conclusion that the chemicalpotential shifts in a manner consistent with that of a simple doped semiconductor. The spectroscopically observed filling in of the gap upon doping of th

Fossil fuel substitution with biomass is one of the measures to reduce carbon dioxide (CO2) emissions. This paper estimates the cost-effectiveness of raising industrial steam and producing materials (i.e. chemicals, polymers) from biomass. We quantify their long-term global potentials in terms of en

Hydrazine bisborane N2H4(BH3)2 (HBB; 16.8 wt %) recently re-emerged as a potential hydrogen storage material. However, such potential is controversial: HBB was seen as a hazardous compound up to 2010, but now it would be suitable for hydrogen storage. In this context, we focused on fundamentals of HBB because they are missing in the literature and should help to shed light on its effective potential while taking into consideration any risk. Experimental/computational methods were used to get a complete characterization data sheet, including, e.g., XRD, NMR, FTIR, Raman, TGA, and DSC. From the reported results and discussion, it is concluded that HBB has potential in the field of chemical hydrogen storage given that both thermolytic and hydrolytic dehydrogenations were analyzed. In solid-state chemical hydrogen storage, it cannot be used in the pristine state (risk of explosion during dehydrogenation) but can be used for the synthesis of derivatives with improved dehydrogenation properties. In liquid-state chemical hydrogen storage, it can be studied for room-temperature dehydrogenation, but this requires the development of an active and selective metal-based catalyst. HBB is a thus a candidate for chemical hydrogen storage.

In the presence of a chemicalpotential, the physics of level crossings leads to singularities at zero temperature, even when the spatial volume is finite. These singularities are smoothed out at a finite temperature but leave behind nontrivial finite size effects which must be understood in order to extract thermodynamic quantities using Monte Carlo methods, particularly close to critical points. We illustrate some of these issues using the classical nonlinear O(2) sigma model with a coupling β and chemicalpotential μ on a 2+1-dimensional Euclidean lattice. In the conventional formulation this model suffers from a sign problem at nonzero chemicalpotential and hence cannot be studied with the Wolff cluster algorithm. However, when formulated in terms of the worldline of particles, the sign problem is absent, and the model can be studied efficiently with the “worm algorithm.” Using this method we study the finite size effects that arise due to the chemicalpotential and develop an effective quantum mechanical approach to capture the effects. As a side result we obtain energy levels of up to four particles as a function of the box size and uncover a part of the phase diagram in the (β,μ) plane.

The continued development of computational and synthetic methods has enabled the enumeration or preparation of a nearly endless universe of chemical structures. Nevertheless, the ability of this chemical universe to deliver small molecules that can both modulate biological targets and have drug-like physicochemical properties continues to be a topic of interest to the pharmaceutical industry and academic researchers alike. The chemical space described by public, commercial, in-house and virtual compound collections has been interrogated by multiple approaches including biochemical, cellular and virtual screening, diversity analysis, and in-silico profiling. However, current drugs and known chemical probes derived from these efforts are contained within a remarkably small volume of the predicted chemical space. Access to more diverse classes of chemical scaffolds that maintain the properties relevant for drug discovery is certainly needed to meet the increasing demands for pharmaceutical innovation. The Lilly Open Innovation Drug Discovery platform (OIDD) was designed to tackle barriers to innovation through the identification of novel molecules active in relevant disease biology models. In this article we will discuss several computational approaches towards describing novel, biologically active, drug-like chemical space and illustrate how the OIDD program may facilitate access to previously untapped molecules that may aid in the search for innovative pharmaceuticals.

consequence, the European Chemicals Bureau (ECB) has enrolled in the OMNIITOX project with the clear aim of investigating possible applications of LCA in future EU regulation of chemicals. Implementation of REACH will expand and change the activities and services currently delivered by ECB as the focal point......The regulation of chemicals in EU is undergoing substantial changes these years with implementation of the “REACH” system. Simultaneously, the concepts of LCA and Integrated Product Policy (IPP) are becoming increasingly integrated in European standardisation and regulatory activities. As a logical...

Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined.

Aposematism (warning) signaling is a common defensive mechanism toward predatory or herbivorous animals, i.e., interactions between different trophic levels. I propose that it should be considered at least as a working hypothesis that chemical aposematism operates between certain host plants and their plant predators, parasitic plants, and that although they are also plants, they belong to a higher trophic level. Specific host plant genotypes emit known repelling chemical signals toward parasitic plants, which reduce the level of, slow the directional parasite growth (attack) toward the signaling hosts, or even cause parasitic plants to grow away from them in response to these chemicals. Chemical host aposematism toward parasitic plants may be a common but overlooked defense from parasitic plants.

Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined.

Background: During evolution, plants and other organisms have developed a diversity of chemical defences, leading to the evolution of various groups of specialized metabolites selected for their endogenous biological function. A correlation between phylogeny and biosynthetic pathways could offer...... of acetylcholinesterase (AChE) and binding to the serotonin reuptake transporter (SERT) are significantly correlated with phylogeny. This has implications for the use of phylogenies to interpret chemical evolution and biosynthetic pathways, to select candidate taxa for lead discovery, and to make recommendations...

Full Text Available The Colorado potato beetle (CPB has been a major insect pest to potato farming for over 150 years and various control methods have been established to reduce its impact on potato fields. Crop rotation and pesticide use are currently the most widely used approaches, although alternative methods are being developed. Here we review the role of various volatile and nonvolatile chemicals involved in behavior changes of CPB that may have potential for their control. First, we describe all volatile and nonvolatile chemicals involved in host plant localization and acceptance by CPB beetles, including glycoalcaloids and host plant volatiles used as kairomones. In the second section, we present the chemical signals used by CPB in intraspecific communication, including sex and aggregation pheromones. Some of these chemicals are used by natural enemies of CPBs to locate their prey and are presented in the third section. The last section of this review is devoted a discussion of the potential of some natural chemicals in biological control of CPB and to approaches that already reached efficient field applications.

With the notion of governmentality, this article considers how the equal sign (=) in the U.S. math curriculum organizes knowledge of equality and inscribes cultural rules for thinking, acting, and seeing in the world. Situating the discussion within contemporary math reforms aimed at teaching mathematics for all, I draw attention to how the…

provides a response to a prominent argument against multicultural accommodation of religious minorities, what is really at stake in discussions of multiculturalism and secularism are political principles. Modood's case for accommodation of Muslims along the lines of moderate secularism presupposes...... a normative conception of equality, but his characterisation of multicultural equality is inadequate in several respects...

The validated OECD test guideline 456 based on human adrenal H295R cells promotes measurement of testosterone and estradiol production as read-out to identify potential endocrine disrupting chemicals. This study aimed to establish optimal conditions for using H295R cells to detect chemicals interfering with the production of key adrenal steroids. H295R cells' supernatants were characterized by liquid chromatography-mass spectrometry (LC-MS)-based steroid profiling, and the influence of experimental conditions including time and serum content was assessed. Steroid profiles were determined before and after incubation with reference compounds and chemicals to be tested for potential disruption of adrenal steroidogenesis. The H295R cells cultivated according to the OECD test guideline produced progestins, glucocorticoids, mineralocorticoids and adrenal androgens but only very low amounts of testosterone. However, testosterone contained in Nu-serum was metabolized during the 48h incubation. Thus, inclusion of positive and negative controls and a steroid profile of the complete medium prior to the experiment (t=0h) was necessary to characterize H295R cells' steroid production and indicate alterations caused by exposure to chemicals. Among the tested chemicals, octyl methoxycinnamate and acetyl tributylcitrate resembled the corticosteroid induction pattern of the positive control torcetrapib. Gene expression analysis revealed that octyl methoxycinnamate and acetyl tributylcitrate enhanced CYP11B2 expression, although less pronounced than torcetrapib. Further experiments need to assess the toxicological relevance of octyl methoxycinnamate- and acetyl tributylcitrate-induced corticosteroid production. In conclusion, the extended profiling and appropriate controls allow detecting chemicals that act on steroidogenesis and provide initial mechanistic evidence for prioritizing chemicals for further investigations.

Background: Hydraulic fracturing technologies, developed over the last 65 years, have only recently been combined with horizontal drilling to unlock oil and gas reserves previously deemed inaccessible. While these technologies have dramatically increased domestic oil and natural gas production, they have also raised concerns for the potential contamination of local water supplies with the approximately 1,000 chemicals used throughout the process, including many known or suspected endocrine-disrupting chemicals.Objectives: We discuss the need for an endocrine component to health assessments for drilling-dense regions in the context of hormonal and anti-hormonal activities for chemicals used.Methods: We discuss the literature on 1) surface and ground water contamination by oil and gas extraction operations, and 2) potential human exposure, particularly in context of the total hormonal and anti-hormonal activities present in surface and ground water from natural and anthropogenic sources, with initial analytical results and critical knowledge gaps discussed.Discussion: In light of the potential for environmental release of oil and gas chemicals that can disrupt hormone receptor systems, we recommend methods for assessing complex hormonally active environmental mixtures.Conclusions: We describe a need for an endocrine-centric component for overall health assessments and provide supporting information that using this may help explain reported adverse health trends as well as help develop recommendations for environmental impact assessments and monitoring programs.

Carbon dioxide Capture and Storage (CCS) is considered as one of the promising options for reducing atmospheric emissions of CO2 related to human activities. One of the main concerns associated with the geological storage of CO2 is that the CO2 may leak from the intended storage formation, migrate to the near-surface environment and, eventually, escape from the ground. This is a concern because such leakage may affect aquifers overlying the storage site and containing freshwater that may be used for drinking, industry and agriculture. The IEA Greenhouse Gas R&D Programme (IEAGHG) recently commissioned the CO2GeoNet Association to undertake a review of published and unpublished literature on this topic with the aim of summarizing 'state of the art' knowledge and identifying knowledge gaps and research priorities in this field. Work carried out by various CO2GeoNet members was also used in this study. This study identifies possible areas of conflict by combining available datasets to map the global and regional superposition of deep saline formations (DSF) suitable for CO2 storage and overlying fresh groundwater resources. A scenario classification is developed for the various geological settings where conflict could occur. The study proposes two approaches to address the potential impact mechanisms of CO2 storage projects on the hydrodynamics and chemistry of shallow groundwater. The first classifies and synthesizes changes of water quality observed in natural/industrial analogues and in laboratory experiments. The second reviews hydrodynamic and geochemical models, including coupled multiphase flow and reactive transport. Various models are discussed in terms of their advantages and limitations, with conclusions on possible impacts on groundwater resources. Possible mitigation options to stop or control CO2 leakage are assessed. The effect of CO2 pressure in the host DSF and the potential effects on shallow aquifers are also examined. The study provides a review of

Regulatory agencies are under increased pressure to consider broader public health concerns that extend to multiple pollutant exposures, multiple exposure pathways, and vulnerable populations. Specifically, cumulative risk assessment initiatives have stressed the importance of considering both chemical and non-chemical stressors, such as socioeconomic status (SES) and related psychosocial stress, in evaluating health risks. The integration of non-chemical stressors into a cumulative risk assessment framework has been largely driven by evidence of health disparities across different segments of society that may also bear a disproportionate risk from chemical exposures. This review will discuss current efforts to advance the field of cumulative risk assessment, highlighting some of the major challenges, discussed within the construct of the traditional risk assessment paradigm. Additionally, we present a summary of studies of potential interactions between social stressors and air pollutants on health as an example of current research that supports the incorporation of non-chemical stressors into risk assessment. The results from these studies, while suggestive of possible interactions, are mixed and hindered by inconsistent application of social stress indicators. Overall, while there have been significant advances, further developments across all of the risk assessment stages (i.e., hazard identification, exposure assessment, dose-response, and risk characterization) are necessary to provide a scientific basis for regulatory actions and effective community interventions, particularly when considering non-chemical stressors. A better understanding of the biological underpinnings of social stress on disease and implications for chemical-based dose-response relationships is needed. Furthermore, when considering non-chemical stressors, an appropriate metric, or series of metrics, for risk characterization is also needed. Cumulative risk assessment research will benefit

In this paper the duality correspondence between fermion-antifermion and difermion interaction channels is established in two (2+1)-dimensional Gross-Neveu type models with a fermion number chemicalpotential $\\mu$ and a chiral chemicalpotential $\\mu_5$. The role and influence of this property on the phase structure of the models are investigated. In particular, it is shown that the chemicalpotential $\\mu_5$ promotes the appearance of dynamical chiral symmetry breaking, whereas the chemicalpotential $\\mu$ contributes to the emergence of superconductivity.

of effective concentrations (ECx). After having demonstrated that larval development of A. tonsa was a very sensitive endpoint for evaluating effects of chemicals that might interfere with the endocrine system of crustaceans, the larval development test has been applied to two groups of emerging environmental...... of in vitro assays and (sub)chronic copepod tests, as applied in this study, is a valuable tool when screening chemicals suspected to be specifically toxic, in particular, to interfere with the endocrine system. The results of the experimental work as well as the literature survey demonstrated clearly......New and updated test methods to detect and characterise endocrine disrupting chemicals are urgently needed for the purpose of environmental risk assessment. Although endocrine disruption in invertebrates has not been studied as extensive as in vertebrates, in particular in fish, numerous reports...

The past two decades have seen far-reaching progress in the development of microfluidic systems for use in the chemical and biological sciences. Here we assess the utility of microfluidic reactor technology as a tool in chemical synthesis in both academic research and industrial applications. We highlight the successes and failures of past research in the field and provide a catalogue of chemistries performed in a microfluidic reactor. We then assess the current roadblocks hindering the widespread use of microfluidic reactors from the perspectives of both synthetic chemistry and industrial application. Finally, we set out seven challenges that we hope will inspire future research in this field.

We examine the electrochemical gradients that form across chemical garden membranes and investigate how self-assembling, out-of-equilibrium inorganic precipitates-mimicking in some ways those generated in far-from-equilibrium natural systems-can generate electrochemical energy. Measurements of electrical potential and current were made across membranes precipitated both by injection and solution interface methods in iron-sulfide and iron-hydroxide reaction systems. The battery-like nature of chemical gardens was demonstrated by linking multiple experiments in series which produced sufficient electrical energy to light an external light-emitting diode (LED). This work paves the way for determining relevant properties of geological precipitates that may have played a role in hydrothermal redox chemistry at the origin of life, and materials applications that utilize the electrochemical properties of self-organizing chemical systems.

The supercritical carbon dioxide medium, used to increase efficiency in oxy combustion fossil energy technology, may drastically alter both rates and mechanisms of chemical reactions. Here we investigate potential energy surface of the second most important combustion reaction with quantum chemistry methods. Two types of effects are reported: formation of the covalent intermediates and formation of van der Waals complexes by spectator CO2 molecule. While spectator molecule alter the activation barrier only slightly, the covalent bonding opens a new reaction pathway. The mechanism includes sequential covalent binding of CO2 to OH radical and CO molecule, hydrogen transfer from oxygen to carbon atoms, and CH bond dissociation. This reduces the activation barrier by 11 kcal/mol at the rate-determining step and is expected to accelerate the reaction rate. The finding of predicted catalytic effect is expected to play an important role not only in combustion but also in a broad array of chemical processes taking place in supercritical CO2 medium. It may open a new venue for controlling reaction rates for chemical manufacturing.

Chemical contaminants released into the in the environment may have adverse effects on (non-target) species, populations and communities. The return of a stressed system to its pre-disturbance or other reference state, i.e. the ecological recovery, may depend on various factors related to the affected taxon, the ecosystem of concern and the type of stressor with consequences for the assessment and management of risks associated with chemical contaminants. Whereas the effects caused by short-term exposure might be acceptable to some extent, the conditions under which ecological recovery can serve as a decision criterion in the environmental risk assessment of chemical stressors remains to be evaluated. For a generic consideration of recovery in the risk assessment of chemicals, we reviewed case studies of natural and artificial aquatic systems and evaluate five aspects that might cause variability in population recovery time: (1) taxonomic differences and life-history variability, (2) factors related to ecosystem type and community processes, (3) type of disturbance, (4) comparison of field and semi-field studies, and (5) effect magnitude, i.e., the decline in population size following disturbance. We discuss our findings with regard to both retrospective assessments and prospective risk assessment.

A review of recent developments in the synthesis and characterization of lubrication fluids and surfactants from methyl oleate. The synthesis of materials made using an epoxidation route is the focus. This versatile method of chemical modification of fatty acid methyl esters improves their oxidati...

With over 1,000,000 species of insects known, Class Insecta (Phyllum Arthropoda), the largest and most diverse group of organisms, is one of the least explored in natural product drug discovery (Dossey, A. T., Nat. Prod Rep. 2010, 27, 1737–1757). Over the past five our research stick insect chemical...

Broiler carcasses with different types and numbers of bacteria are commonly chilled together in an ice water bath which may lead to transfer of unwanted bacteria from carcass to carcass. Historically chill tanks have been chlorinated to help prevent cross contamination and recently other chemical a...

We study the chiral phase transition in the presence of the chiral chemicalpotential $\\mu_5$ using the two-flavor Nambu--Jona-Lasinio model. In particular, we analyze the reason why one can obtain two opposite behaviors of the chiral critical temperature as a function of $\\mu_5$ in the framework of different regularization schemes. We compare the modifications of the chiral condensate and the critical temperature due to $\\mu_5$ in different regularization schemes, analytically and numerically. Finally, we find that, for the conventional hard-cutoff regularization scheme, the increasing dependence of the critical temperature on the chiral chemicalpotential is an artifact, which is caused by the fact that it does not include complete contribution from the thermal fluctuations. When the thermal contribution is fully taken into account, the chiral critical temperature should decrease with $\\mu_5$.

Based on the constituent quasiparticle model of the quark-gluon plasma (QGP), color quantum path-integral Monte-Carlo (PIMC) calculations of the thermodynamic properties of the QGP are performed. We extend our previous zero chemicalpotential simulations to the QGP at finite baryon chemicalpotential. The results indicate that color PIMC can be applied not only above the QCD critical temperature T{sub c} but also below T{sub c}. Besides reproducing the lattice equation of state our approach yields also valuable additional insight into the internal structure of the QGP, via the pair distribution functions of the various quasiparticles. In particular, the pair distribution function of gluons reflects the existence of gluon-gluon bound states at low temperatures and μ = 175 MeV, i.e. glueballs, while meson-like bound states are not found. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

During recent years there has been an increasing interest in the application of matrix product states, and more generally tensor networks, to lattice gauge theories. This non-perturbative method is sign problem free and has already been successfully used to compute mass spectra, thermal states and phase diagrams, as well as real-time dynamics for Abelian and non-Abelian gauge models. In previous work we showed the suitability of the method to explore the zero-temperature phase structure of the multi-flavor Schwinger model at non-zero chemicalpotential, a regime where the conventional Monte Carlo approach suffers from the sign problem. Here we extend our numerical study by looking at the spatially resolved chiral condensate in the massless case. We recover spatial oscillations, similar to the theoretical predictions for the single-flavor case, with a chemicalpotential dependent frequency and an amplitude approximately given by the homogeneous zero density condensate value.

In order to develop a real-time wellbore (in)stability modelling capability, experimental work was carried out to investigate the role of the chemicalpotential of drilling fluids on transient pore pressure and time-dependent rock property alterations of shale formations. Time-dependent alterations in the pore pressure, acoustic and rock properties of formations subjected to compressive tri-axial test were recorded during the experiments involving the Pore Pressure Transmission (PPT) test. Based on the transient pore pressure of shale exposed to the test fluid presented here, the 20 per cent calcium chloride showed a very low membrane efficiency of 4.45 per cent. The need for a thorough understanding of the drilling fluid/shale interaction prior to applying any chemicalpotential wellbore (in)stability model to real-time drilling operations was emphasized. 9 refs., 5 figs.

For single-carrier systems with frequency domain equalization, decision feedback equalization (DFE) performs better than linear equalization and has much lower computational complexity than sequence maximum likelihood detection. The main challenge in DFE is the feedback symbol selection rule. In this paper, we give a theoretical framework for a simple, sparsity based thresholding algorithm. We feed back multiple symbols in each iteration, so the algorithm converges fast and has a low computational cost. We show how the initial solution can be obtained via convex relaxation instead of linear equalization, and illustrate the impact that the choice of the initial solution has on the bit error rate performance of our algorithm. The algorithm is applicable in several existing wireless communication systems (SC-FDMA, MC-CDMA, MIMO-OFDM). Numerical results illustrate significant performance improvement in terms of bit error rate compared to the MMSE solution.

Discusses electronegativity equalization using Pauling units. Although Pauling has qualitatively defined electronegativity as the power of an atom in a molecule to attract electrons to itself, Pauling electronegativities are treated in this paper as prebonded, isolated-atom quantities. (JN)

Full Text Available Any attempt to reaffirm equality as a fundamental democratic value faces two tasks: it must respond to social and cultural changes accompanying the most recent phase of capitalist development, and it must reactivate the original context of the democratic transformation that brought equality to prominence, in close conjunction with other aspects of an innovative vision. At the outset, equality was interpreted in terms of “a world of similar human beings, a society of autonomous individuals, and a community of citizens”. In this context, equality was closely linked to liberty, but their interconnections were also open to historical changes. Later developments – including the shift to a more organized kind of capitalism, two world wars and the rise of a temporarily successful rival version of modernity – led to significant upgradings of equality. But during the past half-century, the case for equality has been undermined by historical trends. Mutations of the capitalist economy, on the level of organization as well as production, and the disappearance of a really existing alternative, lent support to a new type of individualism. Drawing on Simmel’s distinction between the individualism of similarity and the individualism of distinction, the present phase can be interpreted as a radicalization and democratization of the individualism of distinction into an individualism of singularity. A social-liberal strategy, aiming at a reconciliation of liberty and equality, must take this new individualism on board and understand it as a social relationship, thus maintaining critical distance from neo-liberal ideology.

Here we illustrate the usefulness of using the chemicalpotential as the primary unknown by modeling isothermal vapor transport through a partially saturated cylindrically symmetric capillary tube of variable cross-sectional area using a single equation. There are no fitting parameters...... of the Fick-Jacobs equation. We thus conclude that for a single, axisymmetric pore, the enhancement factor depends upon relative humidity boundary conditions at the liquid bridge interfaces, distance between liquid bridges, and bridge lengths....

We investigate the eigenvalue spectrum of the staggered Dirac matrix in two color QCD at finite chemicalpotential. The profiles of complex eigenvalues close to the origin are compared to a complex generalization of the chiral Gaussian Symplectic Ensemble, confirming its predictions for weak and strong non-Hermiticity. They differ from the QCD symmetry class with three colors by a level repulsion from both the real and imaginary axis.

I have a dream that one day this nation will rise up and live out the true meaning of its creed:"We hold these truths to be self-evident,that all men are created equal."This is an abstract from Martin Luther King’s famous speech I Have a Dream,which we all learnt in middle school."All men are created equal",he said,and he devoted his

Hazard assessment constitutes an essential tool in order to evaluate the potential effects of chemical substances on organisms and ecosystems. It includes as a first step, hazard identification, which must detect the potential dangers of the substance (i.e. the kind of effects that the substance may produce), and a second step to quantify each danger and to set the expected dose/response relationships. Hazard assessment plays a key role in the regulation of chemical substances, including pollution control and sustainable development. However, the aquatic environment has largely received more attention than terrestrial ecosystems. This paper presents the extrapolation of several basic concepts from the aquatic to the terrestrial compartment, and suggests possibilities for their regulatory use. Two specific proposals are discussed. The first focuses on the scientific basis of the hazard identification-classification criteria included in the EU regulations and their extrapolation to the terrestrial environment. The second focuses on the OECD programme for environmental indicators and the development of a soil pollution pressure indicator to quantify the potential hazards for the soil compartment and its associated terrestrial ecosystem related to the toxic chemicals applied deliberately (i.e. pesticides) or not (i.e. heavy metals in sludge-based fertilisers; industrial spills) to the soil.

The solubility of NaCl in water is evaluated by using three force field models: Joung-Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and Smith Dang NaCl model in SPC/E water. The methodology based on free-energy calculations [E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007)] and [J. L. Aragones et al., J. Chem. Phys. 136, 244508 (2012)] has been used, except, that all calculations for the NaCl in solution were obtained by using molecular dynamics simulations with the GROMACS package instead of homemade MC programs. We have explored new lower molalities and made longer runs to improve the accuracy of the calculations. Exploring the low molality region allowed us to obtain an analytical expression for the chemicalpotential of the ions in solution as a function of molality valid for a wider range of molalities, including the infinite dilute case. These new results are in better agreement with recent estimations of the solubility obtained with other methodologies. Besides, two empirical simple rules have been obtained to have a rough estimate of the solubility of a certain model, by analyzing the ionic pairs formation as a function of molality and/or by calculating the difference between the NaCl solid chemicalpotential and the standard chemicalpotential of the salt in solution.

We determine the chiral phase transition line in (2+1)-flavor QCD for small values of the light quark chemicalpotential. We show that for small values of the chemicalpotential the curvature of the phase transition line can be deduced from an analysis of scaling properties of the chiral condensate and its susceptibilities. To do so we extend earlier studies of the magnetic equation of state in (2+1)-flavor QCD to finer lattice spacings, aT=1/8. We use these universal scaling properties of the chiral order parameter to extract the curvature of the transition line at two values of the cut-off, aT=1/4 and 1/8. We find that cut-off effects are small for the curvature parameter and determine the transition line in the chiral limit to leading order in the light quark chemicalpotential. We obtain Tc(\\mu_q)/Tc(0) = 1 - 0.059(2)(4) (\\mu_q/T)^2 +O(\\mu_q^4).

reduction. In this process, LCA results might feed into a socio-economic analysis having similar objectives, but some methodological aspects related to system boundaries need to be sorted out. Life cycle impact assessment (LCIA) of toxic effects has traditionally been inspired by the more regulatory......- orientated risk assessment approaches. However, the increasing need for regulatory priority setting and comparative/ cumulative assessments might in the future convey LCIA principles into the regulatory framework. The same underlying databases on inherent properties of chemicals are already applied in both...... types of assessment. Similarly, data on the use and exposure of chemicals are needed within both risk assessments and LCA, and the methodologies might therefore benefit from a joint 'inventory' database. Outlook. The final outcome of the feasibility study will be an implementation plan suggesting...

Full Text Available Background: The majority of modern war wounds are characterized by high-energy blast injuries containing a wide range of retained foreign materials of a metallic or composite nature. Health effects of retained fragments range from local or systemic toxicities to foreign body reactions or malignancies, and dependent on the chemical composition and corrosiveness of the fragments in vivo. Information obtained by chemical analysis of excised fragments can be used to guide clinical decisions regarding the need for fragment removal, to develop therapeutic interventions, and to better anticipate future medical problems from retained fragment related injuries. In response to this need, a new U.S Department of Defense (DoD directive has been issued requiring characterization of all removed fragments to provide a database of fragment types occurring in combat injuries. Objectives: The objective of this study is to determine the chemical composition of retained embedded fragments removed from injured military personnel, and to relate results to histological findings in tissue adjacent to fragment material. Methods: We describe an approach for the chemical analysis and characterization of retained fragments and adjacent tissues, and include case examples describing fragments containing depleted uranium (DU, tungsten (W, lead (Pb, and non-metal foreign bodies composed of natural and composite materials. Fragments obtained from four patients with penetrating blast wounds to the limbs were studied employing a wide range of chemical and microscopy techniques. Available adjacent tissues from three of the cases were histologically, microscopically, and chemically examined. The physical and compositional properties of the removed foreign material surfaces were examined with energy dispersive x-ray fluorescence spectrometry (EDXRF, scanning electron microscopy (SEM, laser ablation inductively-coupled plasma mass-spectrometry (LA-ICP-MS, and confocal laser Raman

resistant to commonly used disinfectants and require the use of chemical sterilants† to effectively decontaminate exposed areas. Since anthrax...all micro-organisms present, including B agents. † Sterilants and disinfectants differ only in their potency; disinfectants have relatively low...of H2O2 [10]. Currently there is no reported data on the use of O3-VHP against B or C agents. DSTO-GD-0465 6 The U.K. based BIOQUELL

dangerous chemical weapon (persistence in vivo, exceedingly high potency, ease of distribution and ease of production) also make it highly...caused by ingestion of botulinum neurotoxin (BoNT) was first described as “ sausage poisoning” in 1820 and attributed to a bacterium in 1897 [1]. We...intoxication of susceptible hosts invariably results in neuromuscular paralysis. The same characteristics that make the BoNTs the most lethal substances

Full Text Available Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates, natural (desert dust, sea salt and chemically aged (sulphate and nitrate on dust aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, indicating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols shows that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud, and by entrainment. The sodium (sea salt related aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

Full Text Available Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates, natural (desert dust, sea salt and chemically aged (sulphate and nitrate on dust aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, designating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols indicates that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud and entrainment. The sodium (sea salt related aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates), natural (desert dust, sea salt) and chemically aged (sulphate and nitrate on dust) aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode) are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, designating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols indicates that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud and entrainment). The sodium (sea salt related) aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates), natural (desert dust, sea salt) and chemically aged (sulphate and nitrate on dust) aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode) are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, indicating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols shows that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud, and by entrainment). The sodium (sea salt related) aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

In this paper, the authors explore the potential of several popular equalization techniques while overcoming their disadvantages. First, extensive literature survey on equalization is conducted. The focus is on popular linear equalization algorithms such as the conventional least-mean-square (LMS ) algorithm, the recursive least-squares ( RLS ) algorithm, the filtered-X LMS algorithm and their development. To overcome the slow convergence problem while keeping the simplicity of the LMS based algorithms, an H2 optimal initialization is proposed.

Full Text Available The present study deals with the chemical modification of pectin by acetylation of their free hydroxyl groups to yield high ester pectin and to evaluate its solubility and swelling behaviour along with the effect on the release pattern of the drug. Modified pectins were prepared by acetylation process using various strengths of 20%, 40% and 60% v/v acetyl chloride in ethanol. The prepared modified pectins were subjected to various physico-chemical characteristics like solubility, gelling studies, acid value, saponification value and ester value. FTIR studies were carried out to confirm the chemical modification of pectin. Matrix tablets of tramadol were formulated using various strengths of modified pectins in different concentrations and its impact on drug release was studied. All the formulated batches were subjected to weight variation, hardness, friability, drug content and the values obtained were within the acceptable range. The in-vitro drug release characteristics from the formulated tablets were compared with commercial sustained release tablet of tramadol. The optimized tablet formulation F4 sustained the drug release over a period of 8hours as comparable to the marketed product. Thus the synthesized modified pectin proved to be an ideal drug release retarding polymer.

Non-vascular vegetation in the Late Ordovician may have considerably increased global chemical weathering, thereby reducing atmospheric CO2 concentration and contributing to a decrease in global temperature and the onset of glaciations. Usually, enhancement of weathering by non-vascular vegetation is estimated using field experiments which are limited to small areas and a low number of species. This makes it difficult to extrapolate to the global scale and to climatic conditions of the past, which differ markedly from the recent climate. Here we present a global, spatially explicit modelling approach to estimate chemical weathering by non-vascular vegetation in the Late Ordovician. During this period, vegetation probably consisted of early forms of today's lichens and bryophytes. We simulate these organisms with a process-based model, which takes into account their physiological diversity by representing multiple species. The productivity of lichens and bryophytes is then related to chemical weathering of surface rocks. The rationale is that the organisms dissolve rocks to extract phosphorus for the production of new biomass. To account for the limited supply of unweathered rock material in shallow regions, we cap biotic weathering at the erosion rate. We estimate a potential global weathering flux of 10.2 km3 yr-1 of rock, which is around 12 times larger than today's global chemical weathering. The high weathering potential implies a considerable impact of lichens and bryophytes on atmospheric CO2 concentration in the Ordovician. Moreover, we find that biotic weathering is highly sensitive to atmospheric CO2, which suggests a strong feedback between chemical weathering by lichens and bryophytes and climate.

Representation is not only a buzz–word in contemporary political theory butalso a conceptual platform from which questions about the performance of old forms of democracy and the potential of new varieties are launched. This volume is primarily concerned with equality as a basic component of the democraticcharacter of representation. In other words, of the many types of equalitythat have attracted the attention of theorists since democracy’s beginnings –political, socio-economic, anthropologi...

We are currently living in a multicultural society where its members show a great social and educational potential. However, ethnic discrimination still represents a strong limitation in our societies, and more specifically in Europe. Successful experiencessuch as the “Learning Communities” show that an equality of differences, that is to say everybody’s right to live their lives in a different way, helps to improve academic performance, instrumental learning, and reduces conflicts in college...

In the ABM experiment, three test packages with centre steel heaters surrounded by stacks of compacted bentonite rings of various clay materials were placed in boreholes in Aespoe tunnel. The first parcel was saturated with Aespoe groundwater and the heater was turned on simultaneously with the start of saturation. This parcel was excavated 30 months after its installation. Chemical, mineralogical and physical properties of the MX-80, Dep-CaN, Asha and Friedland clay samples from the ABM parcel 1 were analysed and compared to reference samples. Chemical analyses (ICP-AES, C, CO{sub 3}, S, water soluble SO{sub 4}, Fe2+/Fe3+), exchangeable cation analyses, mineralogical analyses (XRD, FTIR) and selective extractions were used to determine changes in the chemistry and mineralogy of ABM materials. Swelling pressure and hydraulic conductivity measurements were performed both for extracted samples and for ground and recompacted samples. Major changes in exchangeable cation composition were observed in all samples originating from equilibration with Aespoe groundwater and interactions with equilibrated waters from neighbouring block materials. Some minor changes in chemical composition were observed as well. Increases in soluble sulphate content in the vicinity of the heater were thought to result from precipitation of sulphate salts. Decreases in sodium content and increases in calcium content were ascribed to changes in exchangeable cations. Interaction with iron was observed to occur only in the close vicinity (first few mm) of the heater. No significantly measureable change in mineralogical composition was seen in any of the studied materials. Extracted Dep-CaN samples showed a slight decrease in swelling pressure. However, when the material was ground, compacted and measured again the swelling pressure was fully recovered. No related change in hydraulic conductivities was observed. (orig.)

Polychlorinated diphenyl ethers(PCDEs) have received more and more concerns as a category of potentialpersistent organic pollutants( POPs). Modeling its environmental fate and exposure assessment require a number offundamental physico-chemical properties. However, the experimental data are currently limited due to the difficulty inanalysis caused by the complexity of PCDE congeners. As an alternative, the quantitative structure propertyrelationship(QSPR) approach could be used. In this paper, twelve kinds of molecular connectivity indices(MCIs) ofall 209 possible molecular structure patterns of PCDEs were calculated. Based on 106 PCDEs with three observedphysico-chemical properties-vapour pressure(PoL), aqueous solubility(Sw) and n-octanol/water(Kow) and theirMCIs data, a series of QSPR equations were established using multiple linear regression(MLR) method. As aresult, three equations with best performance were selected mainly from the view of high regression coefficient(R)and low standard error( SE). All of them showed significant relationship and high accuracy. With these equationsthe properties of other 103 patterns of PCDEs without the reported observed values were predicted. Furthermore,three partition properties for PCDE congeners-Henry' s Law constants(H), partition coefficients between gas/water(Kgw) and gas/n-octanol ( Kgo ) were calculated according to the internal relationship among these six properties.These observed and predicted values, in contrast with the criteria listed in the Stockholm treaty about POPs whichhas been signed by more than ninety countries in May 2001, illustrated that most of PCDEs congeners are potentialpersistent organic pollutants. As all descriptors/predictors are derived just from the molecular structure itself andwithout the import of any empirical parameters, this method is impersonal and promising for the estimation ofphysico-chemical properties of PCDEs.

Full Text Available The direct peptide reactivity assay (DPRA is a validated method for in vitro assessment of the skin sensitization potential of chemicals. In the present work, we describe a peptide reactivity assay using 96-well plate format and systematically identified the optimal assay conditions for accurate and reproducible classification of chemicals with known sensitizing capacity. The aim of the research is to ensure that the analytical component of the peptide reactivity assay is robust, accurate and reproducible in accordance with criteria that are used for the validation of bioanalytical methods. Analytical performance was evaluated using quality control samples (QCs; heptapeptides at low, medium and high concentrations and incubation of control chemicals (chemicals with known sensitization capacity, weak, moderate, strong, extreme and non-sensitizers with each of three synthetic heptapeptides, viz Cor1-C420 (Ac-NKKCDLF, cysteine- (Ac-RFAACAA and lysine- (Ac-RFAAKAA containing heptapeptides. The optimal incubation temperature for all three heptapeptides was 25°C. Apparent heptapeptide depletion was affected by vial material composition. Incubation of test chemicals with Cor1-C420, showed that peptide depletion was unchanged in polypropylene vials over 3-days storage in an autosampler but this was not the case for borosilicate glass vials. For cysteine-containing heptapeptide, the concentration was not stable by day 3 post-incubation in borosilicate glass vials. Although the lysine-containing heptapeptide concentration was unchanged in both polypropylene and borosilicate glass vials, the apparent extent of lysine-containing heptapeptide depletion by ethyl acrylate, differed between polypropylene (24.7% and glass (47.3% vials. Additionally, the peptide-chemical complexes for Cor1-C420-cinnamaldehyde and cysteine-containing heptapeptide-2,4-dinitrochlorobenzene were partially reversible during 3-days of autosampler storage. These observations further

. Using this chemically defined branched oligosaccharide as a substrate, the cleavage pattern of seven different alpha-amylases were investigated. alpha-Amylases from human saliva, porcine pancreas, barley alpha-amylose 2 and recombinant barley alpha-amylase 1 all hydrolysed the decasaccharide selectively...... tetrasaccharide. In addition, the enzymes were tested on the single branched octasoccharide 6-alpha-maltosyl-maltohexaose, which was prepared from 6,6""-bis(alpha-maltosyl)-maltohexoose by treatment with malt limit dextrinose. A similar cleavage pattern to that found for the corresponding linear malto...

Full Text Available This paper examines the principle of public equality which, according to the view Thomas Christiano defends in his book The Constitution of Equality: Democratic Authority and Its Limits, is of central importance for social justice and democracy. Christiano also holds that the authority of democracy, and its limits, are grounded in this principle. Christiano’s democratic theory can be, broadly speaking, divided in two parts. The first part deals with the derivation and justification of the principle of public equality. The second part argues why and how the authority of democracy, and its limits, are based on this principle. This article will deal only with the first part of Christiano’s theory. While I believe that the second part is crucially important for Christiano’s democratic theory, I think that before examining the role of the principle of public equality, it is necessary to examine its nature. For that reason, this paper deals primarily with the nature of the principle of public equality as the requirement of social justice and the basis for the justification of democracy.

In this study, the biochemical CH4 potential, rate, biodegradability, NaOH treatment and the influence of chemical composition on CH4 yield of yard wastes generated from seven trees were examined. All the plant parts were sampled for their chemical composition and subjected to the biochemical CH4 potential assay. The component parts exhibited significant variation in biochemical CH4 potential, which was reflected in their ultimate CH4 yields that ranged from 109 to 382 ml g(-1) volatile solids added and their rate constants that ranged from 0.042 to 0.173 d(-1). The biodegradability of the yard wastes ranged from 0.26 to 0.86. Variation in the biochemical CH4 potential of the yard wastes could be attributed to variation in the chemical composition of the different fractions. In the Thespesia yellow withered leaf, Tamarindus fruit pericarp and Albizia pod husk, NaOH treatment enhanced the ultimate CH4 yields by 17%, 77% and 63%, respectively, and biodegradability by 15%, 77% and 61%, respectively, compared with the untreated samples. The effectiveness of NaOH treatment varied for different yard wastes, depending on the amounts of acid detergent fibre content. Gliricidia petals, Prosopis leaf, inflorescence and immature pod, Tamarindus seeds, Albizia seeds, Cassia seeds and Delonix seeds exhibited CH4 yields higher than 300 ml g(-1) volatile solids added. Multiple linear regression models for predicting the ultimate CH4 yield and biodegradability of yard wastes were designed from the results of this work.

Full Text Available Abstract: Dynamical behavior of chemical reactivity indices like electronegativity, hardness, polarizability, electrophilicity and nucleophilicity indices is studied within a quantum fluid density functional framework for the interactions of a hydrogen atom in its ground electronic state (n = 1 and an excited electronic state (n = 20 with monochromatic and bichromatic laser pulses. Time dependent analogues of various electronic structure principles like the principles of electronegativity equalization, maximum hardness, minimum polarizability and maximum entropy have been found to be operative. Insights into the variation of intensities of the generated higher order harmonics on the color of the external laser field are obtained. The quantum signature of chaos in hydrogen atom has been studied using a quantum theory of motion and quantum fluid dynamics. A hydrogen atom in the electronic ground state (n = 1 and in an excited electronic state ( n = 20 behaves differently when placed in external oscillating monochromatic and bichromatic electric fields. Temporal evolutions of Shannon entropy, quantum Lyapunov exponent and Kolmogorov Ã¢Â€Â“ Sinai entropy defined in terms of the distance between two initially close Bohmian trajectories for these two cases show marked differences. It appears that a larger uncertainty product and a smaller hardness value signal a chaotic behavior.

Full Text Available Burning Arabian incense (Bakhour is a common indoor practice in the Middle East and the Arabian Gulf region. However, the chemical composition of this substance has never been studied. Three different Bakhour brands were selected for this study. A complete chemical profile for the raw samples was determined using carbon, hydrogen, and nitrogen elemental analysis, inductively coupled plasma optical emission spectroscopy, scanning electron microscopy coupled with energy dispersive X-ray spectroscopy and gas chromatography mass spectrometry techniques. A wide range of elements and compounds were identified, many of which are hazardous to health. Nitrogen was found in all samples which should raise concerns due to the known health implications of amines, nitrogen oxides and nitrites. In addition toxic metals such as cobalt, copper, iron, nickel, lead, and zinc were also determined in all samples. The amounts of these metals are equivalent to those in raw tobacco, where they are known to pose health risks. Three types of solvents (acetone, dichloromethane and toluene were used for the extraction of organic compounds. Carcinogens, toxins and irritants were found along others of different health implications. Isolation of these compounds provides preliminary evidence on the harmful consequences of being exposed to Bakhour.

Chemical signaling is a prominent mode of male-female communication among elephants, especially during their sexually active periods. Studies on the Asian elephant in zoos have shown the significance of a urinary pheromone (Z7-12:Ac) in conveying the reproductive status of a female toward the opposite sex. We investigated the additional possibility of an inter-sexual chemical signal being conveyed through dung. Sixteen semi-captive adult male elephants were presented with dung samples of three female elephants in different reproductive phases. Each male was tested in 3 separate trials, within an interval of 1-3 days. The trials followed a double-blind pattern as the male and female elephants used in the trials were strangers, and the observer was not aware of the reproductive status of females during the period of bioassays. Males responded preferentially (Pelephants were able to distinguish the reproductive phase of the female by possibly detecting a pre-ovulatory pheromone released in dung.

The \\textsc{equality} problem is usually one's first encounter with communication complexity and is one of the most fundamental problems in the field. Although its deterministic and randomized communication complexity were settled decades ago, we find several new things to say about the problem...... by focusing on two subtle aspects. The first is to consider the {\\em expected} communication cost (at a worst-case input) for a protocol that uses limited interaction---i.e., a bounded number of rounds of communication---and whose error probability is zero or close to it. The second is to consider the {\\em...... cost bounds, we obtain new bounded-round randomized lower bounds for the \\textsc{or-equality} problem that have a direct-sum flavor. Such lower bounds were previously known only for deterministic protocols or one-round randomized protocols. The \\textsc{or-equality} problem is in turn closely related...

Identifying new sources for small molecule discovery is necessary to help mitigate the continuous emergence of antibiotic-resistance in pathogenic microbes. Recent studies indicate that one potentially rich source of novel natural products is Actinobacterial symbionts associated with social...... of these isolates identified 11 distinct and structurally diverse secondary metabolites, including a novel polyunsaturated and polyoxygenated macrocyclic lactam, which we name sceliphrolactam. By pairing the 15 Streptomyces strains against a collection of fungi and bacteria, we document their antifungal...... and antibacterial activity. The prevalence and anti-microbial properties of Actinobacteria associated with these two solitary wasp species suggest the potential role of these Streptomyces as antibiotic-producing symbionts, potentially helping defend their wasp hosts from pathogenic microbes. Finding...

Piper betle Linn. leaves are traditionally used as a folk medicine in India and other Asiatic countries. Twenty-one P. betle landraces were analyzed using a Direct Analysis in Real Time (DART) mass spectral technique and evaluated on the basis of molecules detected in the leaves. Clustering of landraces based on three well known biologically active phenols (m/z 151,165,193) showed two broad groups with high and low phenol contents suggesting differences in their therapeutic potential. Findings of this study could be useful in rapid screening of the landraces for determining their medicinal potential and optimum utilization of the bioresource.

We present a new method for a fast, unbiased and accurate representation of interatomic interactions. It is a combination of an artificial neural network and our new approach for pair potential reconstruction. The potential reconstruction method is simple and computationally cheap and gives rich information about interactions in crystals. This method can be combined with structure prediction and molecular dynamics simulations, providing accuracy similar to ab initio methods, but at a small fraction of the cost. We present applications to real systems and discuss the insight provided by our method.

Full Text Available We present a new method for a fast, unbiased and accurate representation of interatomic interactions. It is a combination of an artificial neural network and our new approach for pair potential reconstruction. The potential reconstruction method is simple and computationally cheap and gives rich information about interactions in crystals. This method can be combined with structure prediction and molecular dynamics simulations, providing accuracy similar to ab initio methods, but at a small fraction of the cost. We present applications to real systems and discuss the insight provided by our method.

Nitroaromatic compounds and the products of their degradation are toxic to bacteria, cells and animals. Various studies have been carried out to better understand the mechanism of toxicity of aromatic nitrocompounds and their relationship to humans and the environment. Recent data relate cytotoxicity of nitroaromatic compounds to their single- or two-electron enzymatic reduction. However, mechanisms of animal toxicity could be more complex. This work investigates the estimated reduction and oxidation potentials of 34 nitroaromatic compounds using quantum chemical approaches. All geometries were optimized with density functional theory (DFT) using the solvation model based on density (SMD) and polarizable continuum model (PCM) solvent model protocols. Quantitative structure-activity/property (QSAR/QSPR) models were developed using descriptors obtained from quantum chemical optimizations as well as the DRAGON software program. The QSAR/QSPR equations developed consist of two to four descriptors. Correlations have been identified between electron affinity (ELUMO) and hydrophobicity (log P).

The paper examines the extent to which member states control the impact of European Union (EU) policies. It does so through an historical study of what is considered to be the ‘least likely case’ – the Europeanization of Danish gender equality. The analytical findings identify various and diverse...... effects of European integration over time on national policy, politics and law. Historically, the EU has had a major role in furthering and putting into effect equality rights – even in the ‘least likely’ case of Denmark. From a theoretical perspective, the paper argues that the study of Europeanization...

Diversification of the raw materials base for manufacturing premium fuels and chemicals offers U.S. and international consumers economic and strategic benefits. Extensive reserves of natural gas in the world provide a valuable source of clean gaseous fuel and chemical feedstock. Assuming the availability of suitable conversion processes, natural gas offers the prospect of improving flexibility in liquid fuels and chemicals manufacture, and thus, the opportunity to complement, supplement, or displace petroleum-based production as economic and strategic considerations require. The composition of natural gas varies from reservoir to reservoir but the principal hydrocarbon constituent is always methane (CH{sub 4}). With its high hydrogen-to-carbon ratio, methane has the potential to produce hydrogen or hydrogen-rich products. However, methane is a very chemically stable molecule and, thus, is not readily transformed to other molecules or easily reformed to its elements (H{sub 2} and carbon). In many cases, further research is needed to augment selectivity to desired product(s), increase single-pass conversions, or improve economics (e.g. there have been estimates of $50/bbl or more for liquid products) before the full potential of these methodologies can be realized on a commercial scale. With the trade-off between gas conversion and product selectivity, a major challenge common to many of these technologies is to simultaneously achieve high methane single-pass conversions and high selectivity to desired products. Based on the results of the scoping runs, there appears to be strong indications that a breakthrough has finally been achieved in that synthesis of magnesium carbides from MgO and methane in the arc discharge reactor has been demonstrated.

In approaching the extremely involved and complex problem of the origin of life, consideration of the coordination chemistry appeared not only as a possibility but as a necessity. The first model experiments appear to be promising because of prebiotic-type synthesis by means of transition-metal complexes. It is especially significant that in some instances various types of vitally important substances (nucleic bases, amino acids) are formed simultaneously. There is ground to hope that systematic studies in this field will clarify the role of transition-metal complexes in the organizatorial phase of chemical evolution. It is obvious that researchers working in the fields of the chemistry of cyano and carbonyl complexes, and of the catalytic effect of transition-metal complexes are best suited to study these aspects of the attractive and interesting problem of the origin of life.

In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions. There are two modes in the AFIR method, i.e., a multicomponent mode and a single-component mode. The former has been applied to bimolecular and multicomponent reactions and the latter to unimolecular isomerization and dissociation reactions. Five numerical examples are presented for an Aldol reaction, a Claisen rearrangement, a Co-catalyzed hydroformylation, a fullerene structure search, and a nonradiative decay path search in an electronically excited naphthalene molecule. Finally, possible applications of the AFIR method are discussed.

The chemical and isotopic compositions of low-temperature mineral waters discharged over the Colli Albani region (south of Rome, Italy) are those of highly immature waters of essentially meteoric origin formed through absorption of gases emanating from greater depth, followed by cation leaching of country rock at shallow levels. The composition of the gases discharged points to the presence, at depth, of a CO/sub 2/-producing high temperature system in its waning stage. Low H/sub 2/ and unsaturated hydrocarbon contents, as well as relative He, Ar and N/sub 2/ contents indicate long residence time for the rising gas phase of the order of 1 Ma. On the basis of these findings, temperatures higher than 120/sup 0/C appear unlikely to exist at shallow depth.

Limonoids are heavily oxygenated, modified triterpenes dominant in Meliaceae and Rutaceae plant families. The term 'limonoid' is derived from limonin, which was first identified as the bitter constituent of Citrus seeds in 1841. This group of secondary metabolites exhibits a wide range of biological properties, including anticancer, antibacterial, antifungal, antimalarial, and antiviral activities. Significant progress on the role of limonoids as promising candidates for cancer chemoprevention and/or therapy has been achieved in particular in recent years. The aim of this review article is to discuss the recent developments on limonoids chemical aspects and biological activities with the relationship between structure and activity, supporting the new possibilities for the medicinal and/or nutraceutical use of these compounds.

/antagonistic activity with the ecdysteroid-responsive Drosophila melanogaster BII cell line 6) to draft an OECD guideline proposal for testing of chemicals based on the experimental work performed within this study In preliminary investigations with A. tonsa were studied various parameters related to processes...... regulated by hormones such as growth, molting, sexual maturation and reproduction. The primary endpoints were larval development ratio, egg production and sex ratio. Exposure experiments were conducted with naturally occurring and synthetic vertebrate and invertebrate hormones as well as compounds known...... contribution of the present work with BFRs was to establish data on their (sub)chronic toxicity towards marine copepods. To discriminate between general toxicological and endocrine-mediated toxic effects, the model compounds were assessed in vitro for ecdysteroid agonistic/antagonistic activity using...

Full Text Available The extraction yield of the essential oil (EO extracted by hydrodistillation from the cones of Tunisian Cupressus sempervirens L. was of 0.518%. The chemical composition was analyzed by GC-MS. Results showed that this essential oil was mainly composed of monoterpene hydrocarbons (65% with α-pinene as the major constituent (47.51%. Its antioxidant activity was ascertained by evaluating the total antioxidant capacity and also by evaluating its inhibitory effect against DPPH and ABTS radicals. In addition, it showed a strong antioxidant power against the DPPH (IC50 = 151 µg/mL and ABTS (IC50 = 176.454 µg/mL radicals scavenging. Moreover, its antibacterial activity was tested against different species of pathogenic bacteria (three Gram-positive and eight Gram-negative bacteria. The bacterial strains susceptible to the evaluated oil were Bacillus subtilis, Escherichia coli, Klebsiella oxytoca, Morganella morganii, Shigella, and Vibrio cholerae.

The goal of this study is to evaluate the potential and the economy of producing ethanol from gasification-fermentation of various biomass feedstocks. The biomass feedstocks include winter cover crops (wheat, rye, clover, hairy betch), summer cover crop (sunhemp), chicken litter, and woody biomass. ...

Li-ion batteries have enabled a revolution in the way portable consumer-electronics are powered and will play an important role as large-scale electrochemical storage applications like electric vehicles and grid-storage are developed. The ability to identify and design promising new positive insertion electrodes will be vital in continuing to push Li-ion technology to its fullest potential. Utilizing a combination of computational tools and structural analysis, we report new indicators which will facilitate the recognition of phases with the desired redox potential. Most importantly of these, we find there is a strong correlation between the presence of Li ions sitting in close-proximity to the redox center of polyanionic phases and the open circuit voltage in Fe-based cathodes. This common structural feature suggests that the bonding associated with Li may have a secondary inductive effect which increases the ionic character of Fe bonds beyond what is typically expected based purely on arguments of electronegativity associated with the polyanionic group. This correlation is supported by ab initio calculations which show the Bader charge increases (reflecting an increased ionicity) in a nearly linear fashion with the experimental cell potentials. These features are demonstrated to be consistent across a wide variety of compositions and structures and should help to facilitate the design of new, high-potential, and environmentally sustainable insertion electrodes.

Propolis is known to have biological properties against numerous microorganisms of clinical interest. This study aimed to determine the chemical composition and antifungal activity of Brazilian propolis (types 3 and 13) against Candida spp. and their effects on the morphology of preformed and mature Candida biofilms. Samples of propolis (3 and 13) collected by Apis mellifera honeybees were obtained from different regions in Brazil. Ethanolic extracts of propolis (EEP) were prepared, fractionated and submitted to chemical analysis by GC/MS. The extracts and their hexane, dichloromethane and ethyl acetate fractions were tested for their ability to inhibit Candida spp. (C. albicans, C. dubliniensis, C. glabrata, C. kruzei, C. tropicalis and C. parapsilosis) by determination of the minimum inhibitory and fungicidal concentrations (MIC/MFC). Additionally, their effects on morphology of preformed and mature biofilms were observed by scanning electron microscopy. The phenolic compounds p-coumaric acid, caffeic acid phenethyl ester (CAPE), kaempferol and quercetin were identified in the EEP-3 and its bioactive dichloromethane fraction; and isoflavonoids such as medicarpin, vestitol and formononetin were found in the EEP-13, and triterpenes in its bioactive hexane fraction. The EEP-3 and EEP-13 and their bioactive fractions showed MIC values ranging from 0.2 to 125μg/mL and MFC values between 125 and 500μg/mL. The EEP and fractions were predominantly fungistatic agents. All extracts and fractions disrupted biofilm structures at 500μg/mL and amorphous areas with cell damage were clearly observed in preformed and mature biofilms. Propolis types 3 and 13 have strong anti-Candida activity and should be considered as promising candidates to treat oral and systemic candidiasis.

The article presents a Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that can cause adverse side effects. An alert is uniquely identified by a SMARTS template, a toxicological endpoint, and a publication where the alert was described. Additionally, the system allows storing complementary information such as name, comments, and mechanism of action, as well as other data. Most importantly, the platform can be easily used for fast virtual screening of large chemical datasets, focused libraries, or newly designed compounds against the toxicological alerts, providing a detailed profile of the chemicals grouped by structural alerts and endpoints. Such a facility can be used for decision making regarding whether a compound should be tested experimentally, validated with available QSAR models, or eliminated from consideration altogether. The alert-based screening can also be helpful for an easier interpretation of more complex QSAR models. The system is publicly accessible and tightly integrated with the Online Chemical Modeling Environment (OCHEM, http://ochem.eu). The system is open and expandable: any registered OCHEM user can introduce new alerts, browse, edit alerts introduced by other users, and virtually screen his/her data sets against all or selected alerts. The user sets being passed through the structural alerts can be used at OCHEM for other typical tasks: exporting in a wide variety of formats, development of QSAR models, additional filtering by other criteria, etc. The database already contains almost 600 structural alerts for such endpoints as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites and, thus, can cause adverse reactions. The ToxAlerts platform is accessible on the Web at http://ochem.eu/alerts, and it is constantly

The potential for profiling metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures was explored using nuclear magnetic resonance (NMR) spectroscopy. Both one-dimensional (1D) and two-dimensional (2D) NMR spectroscopy was used for the assignment of metabolites in urine from unexposed fish. Because fathead minnow urine is dilute, we lyophilized these samples prior to analysis. Furthermore, 1D {sup 1}H NMR spectra of unlyophilized urine from unexposed male fathead minnow and Sprague-Dawley rat were acquired to qualitatively compare rat and fish metabolite profiles and to provide an estimate of the total urinary metabolite pool concentration difference. As a small proof-of-concept study, lyophilized urine samples from male fathead minnows exposed to three different concentrations of the antiandrogen vinclozolin were analyzed by 1D {sup 1}H NMR to assess exposure-induced changes. Through a combination of principal components analysis (PCA) and measurements of {sup 1}H NMR peak intensities, several metabolites were identified as changing with statistical significance in response to exposure. Among those changes occurring in response to exposure to the highest concentration (450 {mu}g/L) of vinclozolin were large increases in taurine, lactate, acetate, and formate. These increases coincided with a marked decrease in hippurate, a combination potentially indicative of hepatotoxicity. The results of these investigations clearly demonstrate the potential utility of an NMR-based approach for assessing chemical exposures in male fathead minnow, using urine collected from individual fish.

The assumption is that sex-integrated classes are inherently equal by the very fact that boys and girls are in the same class. In fact, educational inequity has increased primarily because of instructional design which perpetuates differences among individuals. Good teaching must accommodate individual differences. (MT)

The paper examines the extent to which member states control the impact of European Union (EU) policies. It does so through an historical study of what is considered to be the ‘least likely case’ – the Europeanization of Danish gender equality. The analytical findings identify various and diverse...

In 2008, the Centre for Science Education at Sheffield Hallam University teamed up with VT Enterprise (now Babcock International) in their submission of a successful bid to deliver the national STEM (Science, Technology, Engineering and Maths) Subject Choice and Careers Project. An integral part of the bid was the promotion of equality and…

In April 2007, the gender equality duty will make it obligatory for all health providers to actively demonstrate equity in service provision. Good practice tends to exist in small projects with little evidence of national progress towards gender equity. The DoH says trusts should already be working towards

Presents suggestions to help physical educators treat all students equally and avoid unconsciously making inequitable gender-based statements and practicing other gender discrimination. Suggestions include encouraging girls to talk more, praising girls' performance and boys' appearance, using gender-neutral language, not stereotyping either sex,…

Full Text Available Synthesis of nine Task Specific Ionic liquids (TSILs, their characterization using 1H NMR spectral studies and other physical properties and potential applications in the removal of certain heavy metals such as Nickel, Iron, Zinc, Copper and Lead has been studied. The removal of these heavy metals from the industrial effluents / contaminated water bodies using these ionic liquids has been proved to be more successful than conventional methods such as precipitation, cementation, reverse osmosis, ion exchange and adsorption.

We study lattice QCD at non-vanishing chemicalpotential using the complex Langevin equation. We compare the results with multi-parameter reweighting both from $\\mu=0$ and phase quenched ensembles. We find a good agreement for lattice spacings below $\\approx$0.15 fm. On coarser lattices the complex Langevin approach breaks down. Four flavors of staggered fermions are used on $N_t=4, 6$ and 8 lattices. For one ensemble we also use two flavors to investigate the effects of rooting.

The phase structure of Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model is explored at imaginary chemicalpotential, with particular emphasis on the deconfinement transition. We point out that the statistical confinement nature of the model naturally leads to characteristic dependence of the chiral condensate $$ on $\\theta=\\mu_I/T$. We introduce a dual parameter for the deconfinement transition by making use of this dependence. By changing a four-fermion coupling constant, we tune the location of the critical endpoint of the deconfinement transition.

The potential value of sugar-borate esters (SBEs) in the chemo-preventive therapy of prostate cancer has been reviewed. We propose that SBEs act as boron (B) vehicles, increasing the concentration of borate inside cancer cells relative to normal cells. Increased intracellular concentration of borate activates borate transporters, but also leads to growth inhibition and apoptosis. The effects of SBEs on normal cells are less dramatic because SBEs are naturally-occurring biochemicals, common and abundant in some fruits and vegetables, and also because borate dissociated from SBEs in natural diet doses is easily exported from normal cells. Cancer cell lines that over-express sugar transporters or under-express borate export are potential targets for SBE-based therapy. With regard to efficiency against cancer cells and drug preparation requirements, trigonal cis-diol boric monoesters will be one of the most effective class of SBEs. Because negative correlation exists between borate intake and the incidence of prostate cancer, and because most cancer cells overexpress sugar transporters, SBEs are proposed as a potential chemopreventive avenue in the fight against primary and recurrent prostate cancer.

AIM: Inactivation of p53 gene is one of the most frequent genetic alterations in carcinogenesis. The mutation status of p53 gene was analyzed, in order to understand the effect of p53 mutation on chemical hepatocarcinogenesis of rats.METHODS: During hepatocarcinogenesis of rats induced by 3′-methyl-4- dimethylaminoazobenzene (3′-Me-DAB),prehepatocarcinoma and hepatocarcinoma foci were collected by laser capture microdissection (LCMl), and quantitatively analyzed for levels of p53 mRNA by LightCyclerTM real-time RT-PCR and for mutations in p53 gene exons 5-8 by direct sequencing.RESULTS: Samples consisting of 44 precancerous foci and 24 cancerous foci were collected by LCMl. A quantitative analysis of p53 mRNA showed that p53 mRNA peaked at an early stage (week 6) in the prehepatocarcinoma lesion, more than ten times that of adjacent normal tissue, and gradually decreased from week 6 to week 24. The expression of p53 mRNA in adjacent normal tissue was significantly lower than that in prehepatocarcinoma. Similar to prehepatocarcinoma,p53 mRNA in cancer was markedly higher than that in adjacent normal tissue at week 12, and was closer to normal at week 24. Direct p53 gene sequencing showed that 35.3% (24/68) (9 precancer, 15 cancer) LCM samples exhibited point mutations, 20.5% of prehepatocarcinoma LCM samples presented missense mutations at exon 6/7 or/and 8, and was markedly lower than 62.5% of hepatocarcinoma ones (P＜0.01). Mlutation of p53 gene formed the mutant hot spots at 5 codons. Positive immunostaining for p53 protein could be seen in prehepatocarcinoma and hepatocarcinoma foci at 24 weeks.CONCLUSION: p53 gene mutation is present in initial chemical hepatocarcinogenesis, and the mutation of p53 gene induced by 3′-Me-DAB is an important factor of hepatocarcinogenesis.

The essential oil of aerial parts of Ruta montana L. growing in the Oran region in the west of Algeria was obtained by hydrodistillation with a 1.63% yield on a dry weight basis. Gas chromatography (GC) and GC/mass spectrometry (MS) analyses were carried out to identify the chemical composition of R. montana essential oil. Moreover, spectrophotometric analyses were employed to highlight the scavenger capacity of this oil using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) test. Twenty compounds were identified by GC and CG/MS analyses, and the bulk of the compounds of the oil were undecan-2-one (32.8%), nonan-2-one (29.5%), nonanol-2-acetate (18.2%), and psoralen (3.5%). The results obtained using the DPPH test show that R. montana essential oil possesses antiradical activity in a concentration-dependent manner. Thus, a linear correlation (correlation coefficient R(2) = 0.971, P < .001) was found between the reduction of DPPH stable free radical and the concentration of R. montana essential oil.

Salicornia bigelovii straw was characterized and evaluated as a potential lignocellulosic bioethanol feedstock. S. bigelovii used in the study was grown in the United Arab Emirates using saltwater (40. ppt) for irrigation. Salt removal was performed prior to pretreatment to protect the processing...... equipment and avoid inhibition of enzymes and yeast. Composition of the washed biomass was comparable to traditional lignocellulosic biomasses with relatively high glucan and xylan content (26 and 22. g/100. gDM, respectively) but with lower lignin content (7. g/100. gDM). The washed feedstock was subjected...

Full Text Available Use of chemical pesticides is the current method for controlling sandflies. However, resistance is being developed in sandflies against the insecticide of choice that is DDT (dichlorodiphenyl trichloroethane. Botanicals have potential to act as an alternative to chemical insecticides as the crude extracts and active molecules of some plants show insecticidal effect to sandflies. This will lead to safe, easy and environment friendly method for control of sandflies. Therefore, information regarding botanicals acting as alternative to chemical insecticide against sandflies assumes importance in the context of development of resistance to insecticides as well as to prevent environment from contamination. This review deals with some plants and their products having repellent and insecticidal effect to sandflies in India and abroad. Different methods of extraction and their bioassay on sandflies have been emphasized in the text. Various extracts of some plants like Ricinus communis (Euphorbiaceae, Solanum jasminoides (Solanaceae, Bougainvillea glabra (Nyctaginaceae, Capparis spinosa (Capparidaceae, Acalypha fruticosa (Euphorbiaceae and Tagetes minuta (Asteraceae had shown repellent/insecticidal effect on sandflies. This review will be useful in conducting the research work to find out botanicals of Indian context having insecticidal effect on sandflies.

The identification of potential sensitizing chemicals is a key step in the safety assessment process. To this end, predictive tests that require no or few animals and that are reliable, inexpensive and easy to perform are needed. The aim of this study was to evaluate the performance of murine bone marrow-derived dendritic cells (BMDCs) in an in vitro skin sensitization model. BMDCs were exposed to six well-known allergens (dinitrochlorobenzene, DNCB; dinitrofluorobenzene, DNFB; Bandrowski's base, BB; paraphenylenediamine, PPD; nickel sulfate, NiSO(4); cinnamaldehyde, Cinn). Surface expression of MHC class II, CD40, CD54, and CD86 was measured by flow cytometry after 48h exposure to these chemicals. All the allergens tested induced a significant increase in marker expression, with an augmentation in the percentage of mature cells ranging from 2.3- to 10.5-fold change over control. The level of up-regulation was dependent on the concentration and the strength of the allergens. In contrast, the irritants (sodium dodecyl sulfate, SDS and 4-aminobenzoic acid, pABA) and the negative control (zinc sulfate, ZnSO(4)) tested induced either no modification or a down-regulation of membrane marker expression. Taken together, our data suggest that murine BMDCs may represent a new and valuable in vitro model to predict the sensitizing properties of chemicals.

Full Text Available The aim of this study was to evaluate the physicochemical properties of avocado pulp of four different varieties (Avocado, Guatemala, Dickinson, and Butter pear and to identify which has the greatest potential for oil extraction. Fresh avocado pulp was characterized by moisture, protein, fat, ash, carbohydrates and energy contents were determined. The carotenoids and chlorophyll contents were determined by the organic solvent extraction method. The results showed significant differences in the composition of the fruit when varieties are compared. However, the striking feature in all varieties is high lipid content; Avocado and Dickinson are the most suitable varieties for oil extraction, taking into account moisture content and the levels of lipids in the pulp. Moreover, it could be said that the variety Dickinson is the most affected by the parameters evaluated in terms of overall quality. Chlorophyll and carotenoids, fat-soluble pigments, showed a negative correlation with respect to lipids since it could be related to its function in the fruit. The varieties Avocado and Dickinson are an alternative to oil extraction having great commercial potential to be exploited thus avoiding waste and increasing farmers’ income.

In Tunisia, Tipuana tipu (Benth.) Kuntze is an exotic tree, which was introduced many years ago and planted as ornamental street, garden, and park tree. The present work reported, for the first time, the chemical composition and evaluates the allelopathic effect of the hydrodistilled essential oils of the different parts of this tree, viz., roots, stems, leaves, flowers, and pods gathered in the area of Sousse, a coastal region, in the East of Tunisia. In total, 86 compounds representing 89.9 - 94.9% of the whole oil composition, were identified in these oils by GC-FID and GC/MS analyses. The root essential oil was clearly distinguished for its high content in sesquiterpene hydrocarbons (β-caryophyllene, 1 (44); 24.1% and germacrene D, 2 (53); 20.0%), while those obtained from pods, leaves, stems, and flowers were dominated by non-terpene hydrocarbons. The most important ones were n-tetradecane (41, 16.3%, pod oil), 1,7-dimethylnaphthalene (43, 15.6%, leaf oil), and n-octadecane (77, 13.1%, stem oil). The leaf oil was rich in the apocarotene (E)-β-ionone (4 (54); 33.8%), and the oil obtained from flowers was characterized by hexahydrofarnesylacetone (5 (81); 19.9%) and methyl hexadecanoate (83, 10.2%). Principal component and hierarchical cluster analyses separated the five essential oils into three groups and two subgroups, each characterized by the major oil constituents. Contact tests showed that the germination of lettuce seeds was totally inhibited by the root essential oil tested at 1 mg/ml. The inhibitory effect on the shoot and root elongation varied from -1.6% to -32.4%, and from -2.5% to -64.4%, respectively.

Heterogeneous or multiphase reactions between trace gases such as OH and atmospheric aerosol can influence physicochemical properties of the particles including composition, morphology and lifetime. In this work, the cloud condensation nuclei (CCN) activity of laboratory-generated biomass burning aerosol (BBA) exposed to OH radicals is evaluated by determining the hygroscopicity parameter, κ, as a function of particle type and OH exposure ([OH]×time) using a CCN counter coupled to a custom-built aerosol flow reactor (AFR). The composition of particles collected by a micro-orifice uniform deposit impactor (MOUDI) first subjected to different OH exposures is analyzed by Raman and scanning transmission X-ray microscopy coupled with near edge X-ray absorption fine structure spectroscopy (STXM/NEXAFS). Levoglucosan (LEV), 4-methyl-5-nitrocatechol (MNC), and potassium sulfate (KS) serve as representative compounds found in BBA that have different hygroscopicity, chemical functionalities, and reactivity with OH radicals. BBA surrogate-particles are generated following atomization of aqueous solutions with mass ratios LEV:MNC:KS of 1:0:0, 0:1:0, 0:0:1, 1:1:0, 0:1:1, 1:0:1, 1:1:1, and 1:0.03:0.3. OH radicals are generated in the AFR following photolysis of O3 in the presence of H2O using a variable intensity ultra-violet (UV) lamp, which allows equivalent atmospheric OH exposures from days to weeks. In addition, we investigate how κ changes i) in response to varying [O3] with and without OH, and ii) at a fixed OH exposure while varying RH. The impact of OH exposure on the CCN activity of BBA will be presented and its atmospheric implications will be discussed.

The VirtualToxLab is an in silico technology for estimating the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products. The technology is based on an automated protocol that simulates and quantifies the binding of small molecules towards a series of proteins, known or suspected to trigger adverse effects. The toxic potential, a non-linear function ranging from 0.0 (none) to 1.0 (extreme), is derived from the individual binding affinities of a compound towards currently 16 target proteins: 10 nuclear receptors (androgen, estrogen α, estrogen β, glucocorticoid, liver X, mineralocorticoid, peroxisome proliferator-activated receptor γ, progesterone, thyroid α, and thyroid β), four members of the cytochrome P450 enzyme family (1A2, 2C9, 2D6, and 3A4), a cytosolic transcription factor (aryl hydrocarbon receptor) and a potassium ion channel (hERG). The interface to the technology allows building and uploading molecular structures, viewing and downloading results and, most importantly, rationalizing any prediction at the atomic level by interactively analyzing the binding mode of a compound with its target protein(s) in real-time 3D. The VirtualToxLab has been used to predict the toxic potential for over 2500 compounds: the results are posted on (http://www.virtualtoxlab.org). The free platform — the OpenVirtualToxLab — is accessible (in client–server mode) over the Internet. It is free of charge for universities, governmental agencies, regulatory bodies and non-profit organizations. -- Highlights: ► In silico technology for estimating the toxic potential of drugs and chemicals. ► Simulation of binding towards 16 proteins suspected to trigger adverse effects. ► Mechanistic interpretation and real-time 3D visualization. ► Accessible over the Internet. ► Free of charge for universities, governmental agencies, regulatory bodies and NPOs.

Embryo implantation is a crucial step in human reproduction and depends on the timely development of a receptive endometrium. The human endometrium is unique among adult tissues due to its dynamic alterations during each menstrual cycle. It hosts the implantation process which is governed by progesterone, whereas 17β-estradiol regulates the preceding proliferation of the endometrium. The receptors for both steroids are targets for drugs and endocrine disrupting chemicals. Chemicals with unwanted antigestagenic actions are potentially hazardous to embryo implantation since many pharmaceutical antiprogestins adversely affect endometrial receptivity. This risk can be addressed by human tissue-specific in vitro assays. As working basis we compiled data on chemicals interacting with the PR. In our experimental work, we developed a flexible in vitro model based on human endometrial Ishikawa cells. Effects of antiprogestin compounds on pre-selected target genes were characterized by sigmoidal concentration–response curves obtained by RT-qPCR. The estrogen sulfotransferase (SULT1E1) was identified as the most responsive target gene by microarray analysis. The agonistic effect of progesterone on SULT1E1 mRNA was concentration-dependently antagonized by RU486 (mifepristone) and ZK137316 and, with lower potency, by 4-nonylphenol, bisphenol A and apigenin. The negative control methyl acetoacetate showed no effect. The effects of progesterone and RU486 were confirmed on the protein level by Western blotting. We demonstrated proof of principle that our Ishikawa model is suitable to study quantitatively effects of antiprogestin-like chemicals on endometrial target genes in comparison to pharmaceutical reference compounds. This test is useful for hazard identification and may contribute to reduce animal studies. -- Highlights: ► We compare progesterone receptor-mediated endometrial effects of chemicals and drugs. ► 4-Nonylphenol, bisphenol A and apigenin exert weak

We discuss analytic continuation as a tool to extract the cumulants of the quark number fluctuations in the strongly interacting medium from lattice QCD simulations at imaginary chemicalpotentials. The method is applied to $N_f = 2+1$ QCD, discretized with stout improved staggered fermions, physical quark masses and the tree level Symanzik gauge action, exploring temperatures ranging from 135 up to 350 MeV and adopting mostly lattices with $N_t = 8$ sites in the temporal direction. The method is based on a global fit of various cumulants as a function of the imaginary chemicalpotentials. We show that it is particularly convenient to consider cumulants up to order two, and that below $T_c$ the method can be advantageous, with respect to a direct Montecarlo sampling at $\\mu = 0$, for the determination of generalized susceptibilities of order four or higher, and especially for mixed susceptibilities, for which the gain is well above one order of magnitude. We provide cumulants up to order eight, which are then...

The order of the thermal phase transition in the chiral limit of Quantum Chromodynamics (QCD) with two dynamical flavors of quarks is a long-standing issue and still not known in the continuum limit. Whether the transition is first or second order has important implications for the QCD phase diagram and the existence of a critical endpoint at finite densities. We follow a recently proposed approach to explicitly determine the region of first order chiral transitions at imaginary chemicalpotential, where it is large enough to be simulated, and extrapolate it to zero chemicalpotential with known critical exponents. Using unimproved Wilson fermions on coarse $N_t=4$ lattices, the first order region turns out to be so large that no extrapolation is necessary. The critical pion mass $m_\\pi^c\\approx 560$ MeV is by nearly a factor 10 larger than the corresponding one using staggered fermions. Our results are in line with investigations of three-flavour QCD using improved Wilson fermions and indicate that the syste...

Plant-derived chemicals including aroma oil compounds have an ability to inhibit nerve conduction and modulate transient receptor potential (TRP) channels. Although applying aroma oils to the skin produces a local anesthetic effect, this has not been yet examined throughly. The aim of the present study was to know how nerve conduction inhibitions by aroma oil compounds are related to their chemical structures and whether these activities are mediated by TRP activation. Compound action potentials (CAPs) were recorded from the frog sciatic nerve by using the air-gap method. Citral (aldehyde), which activates various types of TRP channels, attenuated the peak amplitude of CAP with the half-maximal inhibitory concentration (IC50) value of 0.46 mmol/L. Another aldehyde (citronellal), alcohol (citronellol, geraniol, (±)-linalool, (-)-linalool, (+)-borneol, (-)-borneol, α-terpineol), ester (geranyl acetate, linalyl acetate, bornyl acetate), and oxide (rose oxide) compounds also reduced CAP peak amplitudes (IC50: 0.50, 0.35, 0.53, 1.7, 2.0, 1.5, 2.3, 2.7, 0.51, 0.71, 0.44, and 2.6 mmol/L, respectively). On the other hand, the amplitudes were reduced by a small extent by hydrocarbons (myrcene and p-cymene) and ketone (camphor) at high concentrations (2-5 mmol/L). The activities of citral and other TRP agonists ((+)-borneol and camphor) were resistant to TRP antagonist ruthenium red. An efficacy sequence for the CAP inhibitions was generally aldehydes ≥ esters ≥ alcohols > oxides > hydrocarbons. The CAP inhibition by the aroma oil compound was not related to its octanol-water partition coefficient. It is suggested that aroma oil compounds inhibit nerve conduction in a manner specific to their chemical structures without TRP activation.

The process of bitumen extraction from oil sands in Alberta, Canada leads to an accumulation of toxic acid-extractable organics (AEOs) in oil sands process water (OSPW). Infiltration of OSPW from tailings ponds and from their retaining sand dykes and subsequent transport towards surface water has occurred. Given the apparent lack of significant natural attenuation of AEOs in groundwater, remediation may be required. This laboratory study evaluates the potential use of unactivated persulfate and permanganate as in situ oxidation agents for remediation of AEOs in groundwater. Naphthenic acids (NAs; CnH2n+zO2), which are a component of the acutely toxic AEOs, were degraded by both oxidants in OSPW samples. Permanganate oxidation yielded some residual dissolved organic carbon (DOC) whereas persulfate mineralized the AEO compounds with less residual DOC. Acid-extractable organics from oxidized OSPW had essentially no Microtox toxicity.

T. bicolor grows wild in certain regions of Guatemala. The fruit is utilized by the rural population for the preparation of drinks from the pulp and the seed, replacing cocoa (T. cocoa). The fruit of T. bicolor used in the present study, measured on the average, 15 cm long and had an average weight, of 752 g. The pulp, the shell, and the seed represented 23.8, 62.5, and 13.7%, respectively, of the fruit weight. The pulp contained on the average, 38 seeds/fruit, which weighted on the average, 1.11 g and were 2.4 cm long. T. cacao seeds weighted 0.62 g and were 1.6 cm long. The protein content (24.42%) and fiber content (30.86%) of the T. bicolor seeds, was greater than those from T. cacao, although fat content was lower (25.48%). The fat of the seeds of T. bicolor has different physicochemical characteristics than the fat of the seeds of T. cacao, such as melting point, iodine value, and saponification number. The seeds of both, T. cacao and T. bicolor, were used for the preparation of a local drink using toasted corn flour, sugar, and anatto flour in equal preparations, with and without toasted whole soybean flours (6.25%). Through a sensory ranking trial, it is established that the drink from T. bicolor and soybeans, was preferred over other preparations with T. cacao. The pulp of T. bicolor with an interesting chemical composition, yielded an aromatic pleasant drink, and from T. bicolor, is an interesting resource for industrialization and for genetic characteristics for T. cacao improvement.

Western music is predominantly based on the equal temperament with a constant semitone frequency ratio of $2^{1/12}$. Although this temperament has been in use since the 19th century and in spite of its high degree of symmetry, various musicians have repeatedly expressed their discomfort with the harmonicity of certain intervals. Recently it was suggested that this problem can be overcome by introducing a modified temperament with a constant but slightly increased frequency ratio. In this paper we confirm this conjecture quantitatively. Using entropy as a measure for harmonicity, we show numerically that the harmonic optimum is in fact obtained for frequency ratios larger than $2^{1/12}$. This suggests that the equal temperament should be replaced by a harmonized temperament as a new standard.

The Equal Employment Opportunity Commission (EEOC) was created by the Civil Rights Act of 1964. The commission encourages voluntary compliance with equal employment opportunity practices, and has authority to investigate complaints alleging discrimination in hiring, firing, wage rates, testing, training, apprenticeship, and other conditions of employment. In October 1991, during the Senate Judiciary Committee hearings, the confirmation of Judge Clarence Thomas for a seat on the United States Supreme Court was placed in jeopardy by a charge of sexual harassment while Thomas was head of the EEOC. This article focuses on aspects of sexual harassment in the workplace, the role of the EEOC, and offers some suggestions for keeping the work environment free of abusive behavior.

The NASA Glenn Office of Equal Opportunity Programs works to provide quality service for all programs and/or to assist the Center in becoming a model workplace. During the summer of 2004, I worked with Deborah Cotleur along with other staff members to create and modify customer satisfaction surveys. This office aims to assist in developing a model workplace by providing functions as a change agent to the center by serving as an advisor to management to ensure equity throughout the Center. In addition, the office serves as a mediator for the Center in addressing issues and concerns. Lastly, the office provides assistance to employees to enable attainment of personal and organizational goals. The Office of Equal Opportunities is a staff office which reports and provides advice to the Center Director and Executive Leadership, implements laws, regulations, and presidential executive orders, and provides center wide leadership and assistance to NASA GRC employees. Some of the major responsibilities of the office include working with the discrimination complaints program, special emphasis programs (advisory groups), management support, monitoring and evaluation, contract compliance, and community outreach. During my internship in this office, my main objective was to create four customer satisfaction surveys based on EO retreats, EO observances, EO advisory boards, and EO mediation/counseling. I created these surveys after conducting research on past events and surveys as well as similar survey research created and conducted by other NASA centers, program for EO Advisory group members, leadership training sessions for supervisors, preventing sexual harassment training sessions, and observance events. I also conducted research on the style and format from feedback surveys from the Marshall Equal Opportunity website, the Goddard website, and the main NASA website. Using the material from the Office of Equal Opportunity Programs at Glenn Research Center along with my

At its meeting on 7 December 2006, the Standing Concertation Committee also took note of the nomination of a fourth new member of the Panel: Wisla Carena. The present composition of the Panel (appointed ad personam) is now as follows: Tiziano Camporesi (Chairperson), Wisla Carena, Pierre Charrue, Sue Foffano, Josi Schinzel (Equal Opportunities Officer), Markus Nordberg, Christine Petit-Jean-Genaz and Elena Wildner. Human Resources Department Tel. 74480

The wetting of planar surfaces of K by superfluid 4He films at T=0 K is theoretically studied. In order to examine the consistency of numerical results, new variational properties of the chemicalpotential μ are derived. Two substrate-adsorbate interactions are analyzed: (a) the standard ``3-9'' one and (b) the more elaborated potential recently proposed by Chizmeshya, Cole, and Zaremba (CCZ). New results calculated within the framework of two different nonlocal density functionals (namely, those known as the Orsay-Paris and Orsay-Trento formalisms) are reported. It is demonstrated that the numerical solutions obtained from the theoretical equations verify with high accuracy the derived variational conditions. The main output of this investigation is the finding that, for both analyzed adsorption potentials, thick enough helium films exhibit a positive square of the third-sound velocity. The wetting of a potassium substrate by superfluid 4He at T=0 K suggested by experimental data is guaranteed in the case of the recent CCZ potential.

The use of a centrifugal microfluidic platform is for the first time reported as an alternative to classical chromatographic procedures for radiochemistry. The original design of the microfluidic platform has been thought to fasten and simplify the prototyping process with the use of a circular platform integrating four rectangular microchips made of thermoplastic. The microchips, dedicated to anion-exchange chromatographic separations, integrate a localized monolithic stationary phase as well as injection and collection reservoirs. The results presented here were obtained with a simplified simulated nuclear spent fuel sample composed of non-radioactive isotopes of Europium and Uranium, in proportion usually found for uranium oxide nuclear spent fuel. While keeping the analytical results consistent with the conventional procedure (extraction yield for Europium of ≈97%), the use of the centrifugal microfluidic platform allowed to reduce the volume of liquid needed by a factor of ≈250. Thanks to their unique "easy-to-use" features, centrifugal microfluidic platforms are potential successful candidates for the downscaling of chromatographic separation of radioactive samples (automation, multiplexing, easy integration in glove-boxes environment and low cost of maintenance).

Due to their recognised properties of biocompatibility, biodegradability and sustainability, chitosan nanocarriers have been successfully used as new delivery systems. In this work, nanoparticles combining chitosan and lignosulfonates were developed for the first time for cosmetic and biomedical applications. The ability of lignosulfonates to act as a counter polyion for stabilisation of chitosan particles, generated using high intensity ultrasound, was investigated. Several conditions for particles preparation were tested and optimised and the resulting nanoparticles were comprehensively characterised by measuring particle size, zeta potential and polydispersity index. The pH of chitosan solution, sonication time and the presence of an adequate surfactant, poloxamer 407, were determinant factors on the development of smaller particles with low polydispersity index (an average particle size of 230 nm was obtained at pH 5 after 8 min of sonication). The beneficial effects of lignosulfonates complex on chitosan nanoparticles were further characterised. Greater stability to lysozyme degradation, biocompatibility with human cells and antimicrobial activity was found upon lignosulfonates incorporation into chitosan nanoparticles. Furthermore, these particles were able to incorporate a hydrophilic model protein - RNase A. A burst release was observed when nanoparticles were loaded with low amount of protein while with high protein content, a sustained release was found, suggesting that the protein cargo maybe loaded both at the surface as in the bulk of the particle, depending on the concentration of drug incorporated.

Full Text Available Insect consumption as food is culturally practiced in various regions of the world. In Brazil, there are more than 130 species of edible insects registered, from nine orders, among which stands out the Coleoptera. The larva of the beetle Pachymerus nucleorum Fabricius, 1792, grows into the bocaiuva fruit (Acrocomia aculeata (Jacq. Lodd. Ex Mart., 1845, which has proven nutritional quality. The aim of this work was to evaluate the nutritional potential of P. nucleorum larvae compared to bocaiuva kernels for human consumption. Proteins were the second largest portion of the larvae nutritional composition (33.13%, with percentage higher than the bocaiuva kernels (14.21%. The larval lipid content (37.87% was also high, very close to the kernels (44.96%. The fraction corresponding to fatty acids in the oil extracted from the larvae was 40.17% for the saturated and 46.52% for the unsaturated. The antioxidant activity value was 24.3 uM trolox/g of oil extracted from larvae. The larvae tryptic activity was 0.032±0.006 nmol BAPNA/min. Both the larvae and the bocaiuva kernel presented absence of anti-nutritional factors. These results favor the use of P. nucleorum larvae as food, which are a great protein and lipid sources with considerable concentrations of unsaturated fatty acids compared to the bocaiuva kernel.

During capital and/or maintenance dredging operations, large amounts of material are produced. Instead of their discharge, dredged sediments may be a valuable natural resource if not contaminated. One of the possible areas of application is civil engineering. In the present work, the environmental status of seaport dredged sediment was evaluated in order to investigate its potential applicability as a secondary raw material. Sediments were analysed for element concentrations in digested samples, aqueous extracts and fractions from sequential extraction; for fluoride, chloride and sulphate concentrations in aqueous extracts; and for tributyltin (TBT). Granulometric and mineralogical compositions were also analysed. The elemental impact was evaluated by calculation of the enrichment factors. The total element concentrations determined showed moderate contamination of the dredged sediments as was confirmed also by their moderate enrichment factors, presumably as a result of industrial and port activities. Elemental concentrations in the aqueous extract were very low and therefore do not represent any hazard for the environment. The water-soluble element concentrations were under the threshold levels set by the EU Directive on the landfill of waste, on the basis of which the applicability of dredged sediments in civil engineering is evaluated, while the content of chloride and sulphate were above the threshold levels. It was found out that due to the large amounts of sediment available, civil engineering applications such as the construction of embankments and backfilling is the most beneficial recycling solution at present.

Considering the biological reactivity of pure quartz in lung cells, there is a strong interest to clarify the cellular effects of respirable siliceous dusts, like bentonites. In the present study, we investigated the cellular uptake and the cytotoxic potential of bentonite particles (Oe< 10 {mu}m) with an {alpha}-quartz content of up to 6% and different chemical modifications (activation: alkaline, acidic, organic) in human lung fibroblasts (IMR90). Additionally, the ability of the particles to induce apoptosis in IMR90-cells and the hemolytic activity was tested. All bentonite samples were tested for endotoxins with the in vitro-Pyrogen test and were found to be negative. Cellular uptake of particles by IMR90-cells was studied by transmission electron microscopy (TEM). Cytotoxicity was analyzed in IMR90-cells by determination of viable cells using flow cytometry and by measuring of the cell respiratory activity. Induced apoptotic cells were detected by AnnexinV/Propidiumiodide-staining and gel electrophoresis. Our results demonstrate that activated bentonite particles are better taken up by IMR90-cells than untreated (native) bentonite particles. Also, activated bentonite particles with a quartz content of 5-6% were more cytotoxic than untreated bentonites or bentonites with a quartz content lower than 4%. The bentonite samples induced necrotic as well as apoptotic cell death. In general, bentonites showed a high membrane-damaging potential shown as hemolytic activity in human erythrocytes. We conclude that cellular effects of bentonite particles in human lung cells are enhanced after chemical treatment of the particles. The cytotoxic potential of the different bentonites is primarily characterized by a strong lysis of the cell membrane. (orig.)

Little information is available regarding the potential for many commercial chemicals to induce developmental toxicity. The mESC Adherent Cell Differentiation and Cytoxicity (ACDC) assay is a high-throughput screen used to close this data gap. Thus, ToxCast™ Phase I chemicals wer...

Full Text Available We are currently living in a multicultural society where its members show a great social and educational potential. However, ethnic discrimination still represents a strong limitation in our societies, and more specifically in Europe. Successful experiencessuch as the “Learning Communities” show that an equality of differences, that is to say everybody’s right to live their lives in a different way, helps to improve academic performance, instrumental learning, and reduces conflicts in college classrooms as well asin communities, neighborhoods or even in the municipality.

The growth of spherical copper selenide single crystals (fed by Cu atoms at constant rate) is driven by the gradient of the chemicalpotential, which is in the absence of facets isotropic and proportional to inverse square of crystal radius. We investigate the influence of the facets on the local chemicalpotential gradient on the facet site by a model based on diffusion of Cu atoms with appropriate boundary conditions. The average chemicalpotential gradient decreases as crystal grows, acquiring values that are, except for the initial growing period, below the threshold value for activation of 2D nucleation. We show that in spite of this fact the local chemicalpotential gradient, due to the facet presence, may acquire large values, sufficient to activate 2D nucleation and to justify the occurrence of the growing mode consisting of alternation of time intervals of facet vertical growth with those in which facet does not advance, as has been preliminary detected in our experiments.

Full Text Available The scale of forest degradation and deforestation in Indonesia has inspired the use of lesser-known wood species, which are potentially abundant and so far has not much been utilized. Utilization of these woods should be imposed not only of the stem wood but also of the branch-wood portions. Schizolobiumamazonicum Ducke treeis one of those lesser-known species, and growing fast with an MAIof3.68 cm/year.In Indonesia this species is only found in the Purwodadi Botanical Garden. A research was conducted to study the basic characteristics (anatomical aspects and chemical properties of the branch-wood portion of this species. The branch-wood materials were obtained from the Purwodadi Botanical Garden situated in Pasuruan (East Java. The specimens used were the first branch of the trunk (stem of nine-year old S. amazonicum tree (= 29.46 cm. The branch-wood samples were then examined for the anatomical aspects (macroscopic and microscopic characteristics and chemical properties (chemical composition. Results revealed that the anatomical properties of S.amazonicum branch-wood exhibited close similarities to those of sengon wood; it was light in appearance and white in color. Its fiber averaged about 1500 μm, and based on the fiber dimension's derived values the branch- wood fiber of this species was categorized into first-class quality for pulp and paper manufacture. Further, the chemical composition of this branch-wood compared favorably with that of sengon and mangium wood. The composition of extractive content thatsoluble in alcohol-benzene; lignin; holocellulose; and α-cellulose of this branch-wood were 2.46; 28.71; 80.64; and 50.47%, respectively. The overall assessment implied that the branch-wood portion of S.amazonicum tree affords favorable potential to be developed as raw material for pulp and paper manufacture. Also, considering that both sengon and mangium woods were already used in the pulp and paper industries as well as the trees are

Chemical modeling was used by the U.S. Geological Survey, in cooperation with the Albuquerque Bernalillo County Water Utility Authority (henceforth, Authority), to gain insight into the potentialchemical effects that could occur in the Authority's water distribution system as a result of changing the source of water used for municipal and industrial supply from ground water to surface water, or to some mixture of the two sources. From historical data, representative samples of ground-water and surface-water chemistry were selected for modeling under a range of environmental conditions anticipated to be present in the distribution system. Mineral phases calculated to have the potential to precipitate from ground water were compared with the compositions of precipitate samples collected from the current water distribution system and with mineral phases calculated to have the potential to precipitate from surface water and ground-water/surface-water mixtures. Several minerals that were calculated to have the potential to precipitate from ground water in the current distribution system were identified in precipitate samples from pipes, reservoirs, and water heaters. These minerals were the calcium carbonates aragonite and calcite, and the iron oxides/hydroxides goethite, hematite, and lepidocrocite. Several other minerals that were indicated by modeling to have the potential to precipitate were not found in precipitate samples. For most of these minerals, either the kinetics of formation were known to be unfavorable under conditions present in the distribution system or the minerals typically are not formed through direct precipitation from aqueous solutions. The minerals with potential to precipitate as simulated for surface-water samples and ground-water/surface-water mixtures were quite similar to the minerals with potential to precipitate from ground-water samples. Based on the modeling results along with kinetic considerations, minerals that appear most likely to

Full Text Available Context: Immunization, a well-known and effective method of preventing childhood illnesses is basic service under primary health care. Most surveys in India measure primary immunization coverage and quality, but no "Gender Equality." Aims: Assess "Gender Equality" in primary immunization with reference to coverage, quality, and place of immunization. Settings and Design: Cross-sectional survey in a primary health center, Pune, Maharashtra using World Health Organization 30-cluster sampling method with 14 beneficiaries (7 girls and 7 boys to be selected from each cluster. Instead of 420 children, data collected for 345 children, as requisite numbers of children were not available in low population villages and also children whose mothers were not present during survey were excluded. Materials and Methods: Vaccination data collected from either records and/or history by mother. Children born on or between 13-09-2009 and 13-09-2010, were included. Statistical Analysis Used: SPSS 14.01 version with Chi-square as test of significance. Results: Of the study population, 171 (49.6% were females and 174 (50.4% males. A total of 64.1% children had immunization records with female proportion 69.0% and males 59.2%. Primary immunization coverage was 80.0%, with female proportion 82.5% and males 77.6%. One male child was completely unimmunized and remaining partially immunized, with unaware of schedule and illness of child being major reasons for partial immunization. There was no gender wise statistically significant difference observed in Primary Immunization with reference to coverage, quality, and place of immunization. Conclusions: Immunization coverage is nearing 85% benchmark with major contribution from Universal Immunization Program. Gender Equality observed in primary immunization. Preservation of immunization records by community and timely vaccinations are areas for improvement.

Full Text Available Gender equality among women and men has been, and still is a key issue regarding the development of formal education systems. In some way, it can be seen as the cornerstone of equity. Although the most visible gender issues are drawing back in our country, others specially related to the hidden curriculum are still present. Teacher´s initial and lifelong training constitute the best tool to minimize the aforementioned hidden-curriculum-related gender inequalities. However, there is not much done with this regard in our current teacher´s formal training system.

Gender inequality and the harmful effects of patriarchy are sustaining the wide spread oppression of women across the world and this is also having an impact on maternity services with unacceptable rates of maternal mortality, the continued under investment in the midwifery profession and the limiting of women's place of birth options. However alongside these effects, the current zeitgeist is affirming an alignment of feminism and gender equality such that both have a high profile in public discourse. This presents a once in a generation opportunity for midwives to self-declare as feminists and commit to righting the wrongs of this most pernicious form of discrimination.

Lewisite is a potent arsenic-based chemical warfare agent known to induce painful cutaneous inflammation and blistering. Only a few modestly effective antidotes have so far been described in the literature. However, the discovery of effective antidotes for lewisite was hampered by the paucity of the exact molecular mechanism underlying its cutaneous pathogenesis. We investigated the molecular mechanism underlying lewisite-induced cutaneous blistering and inflammation and describe its novel antidotes. On the basis of our initial screening, we used a highly sensitive murine model that recapitulates the known human pathogenesis of arsenicals-induced cutaneous inflammation and blistering. Topically administered lewisite induced potent acute inflammation and microvesication in the skin of Ptch1(+/-)/SKH-1 mice. Even at a very low dose, lewisite up-regulates unfolded protein response signaling, inflammatory response, and apoptosis. These cutaneous lesions were associated with production of reactive oxygen species and extensive apoptosis of the epidermal keratinocytes. We confirmed that activation of reactive oxygen species-dependent unfolded protein response signaling is the underlying molecular mechanism of skin damage. Similar alterations were noticed in lewisite-treated cultured human skin keratinocytes. We discovered that chemical chaperone 4-phenyl butyric acid and antioxidant N-acetylcysteine, which significantly attenuate lewisite-mediated skin injury, can serve as potent antidotes. These data reveal a novel molecular mechanism underlying the cutaneous pathogenesis of lewisite-induced lesions. We also identified novel potential therapeutic targets for lewisite-mediated cutaneous injury.

Full Text Available Lipopeptides produced by microorganisms are one of the five major classes of biosurfactants known and they have received much attention from scientific and industrial communities due to their powerful interfacial and biological activities as well as environmentally friendly characteristics. Microbially produced lipopeptides are a series of chemical structural analogues of different families and, among them, 26 families covering about 90 lipopeptide compounds have been reported in the last two decades. This paper reviews the chemical structural characteristics and molecular behaviors of surfactin, one of the representative lipopeptides of the 26 families. In particular, two novel surfactin molecules isolated from cell-free cultures of Bacillus subtilis HSO121 are presented. Surfactins exhibit strong self-assembly ability to form sphere-like micelles and larger aggregates at very low concentrations. The amphipathic and surface properties of surfactins are related to the existence of the minor polar and major hydrophobic domains in the three 3-D conformations. In addition, the application potential of surfactin in bioremediation of oil spills and oil contaminants, and microbial enhanced oil recovery are discussed.

EQUALITY was one of the themes of the Fourth World Conference on Women. The motto of the Conference was "Action for Equality, Development and Peace." But is there a real possibility for equality between men and women? Equality in employment remains an important concern. Recently, Zheng Yefu, research worker of the Beijing Academy of Social

Simulated screening of DNA encoded libraries indicates that the presence of truncated byproducts complicates the relationship between library member enrichment and equilibrium association constant (these truncates result from incomplete chemical reactions during library synthesis). Further, simulations indicate that some patterns observed in reported experimental data may result from the presence of truncated byproducts in the library mixture and not structure-activity relationships. Potential experimental methods of minimizing the presence of truncates are assessed via simulation; the relationship between enrichment and equilibrium association constant for libraries of differing purities is investigated. Data aggregation techniques are demonstrated that allow for more accurate analysis of screening results, in particular when the screened library contains significant quantities of truncates.

For QCD at non-zero chemicalpotential $\\mu$, the Dirac eigenvalues are scattered in the complex plane. We define a notion of ordering for individual eigenvalues in this case and derive the distributions of individual eigenvalues from random matrix theory (RMT). We distinguish two cases depending on the parameter $\\alpha=\\mu^2 F^2 V$, where $V$ is the volume and $F$ is the familiar low-energy constant of chiral perturbation theory. For small $\\alpha$, we use a Fredholm determinant expansion and observe that already the first few terms give an excellent approximation. For large $\\alpha$, all spectral correlations are rotationally invariant, and exact results can be derived. We compare the RMT predictions to lattice data and in both cases find excellent agreement in the topological sectors $\

A generalized set of asymptotic conditions for higher spin gravity without cosmological constant in three spacetime dimensions is constructed. They include the most general temporal components of the gauge fields that manifestly preserve the original asymptotic higher spin extension of the BMS$_{3}$ algebra, with the same central charge. By virtue of a suitable permissible gauge choice, it is shown that this set can be directly recovered as a limit of the boundary conditions that have been recently constructed in the case of negative cosmological constant, whose asymptotic symmetries are spanned by two copies of the centrally-extended W$_{3}$ algebra. Since the generalized asymptotic conditions allow to incorporate chemicalpotentials conjugated to the higher spin charges, a higher spin extension of locally flat cosmological spacetimes becomes naturally included within the set. It is shown that their thermodynamic properties can be successfully obtained exclusively in terms of gauge fields and the topology of...

The paper investigates a chemical reaction-diffusion model in an open flow system. It is shown that such a system may, with particular boundary conditions, exhibit stationary space-periodic structures even in the case of equal diffusion coefficients. This is confirmed through numerical simulations....

Full Text Available The purpose of the study was to elaborate the potentially oxidative water (POW and analyze some of the physico-chemical properties: pH density, superficial stress, contact angle, conductivity and REDOX potential; besides comparing its POW organic as well as non-organic matter removal capacity with hypochlorite sodium at 1% plus 17% EDTA. For the methodology the POW elaboration an electrolysis process was used and the physico-chemical properties were determined in 0, 1, 3, 5 and 7 days. For the removal capacity of teeth tartarevaluation, 30 extracted uniradicular premolars were used, divided in three groups:positive control (NaOCl at 1% + EDTA at 17%, negative control(distilled water and experimental (POW. Afterwards, the samples were observed under electronic microscopy with 2500x magnifying at the middle thirds and apical, analyzing them with the Rome scale (amount of open dental tubes. For the statistical analysis the Chi-square and the Fisher Exact Proofwas used. The results showed that the solution was constantly maintained at all times during the evaluation and there was found statistical difference between negative control and positive control and between negative control and the experimental group. With regards to the dental tartar removal it was found that there was no statistical difference between the control group and the experimental group (POW; reason why it is concluded that the POW has the capacity to remove dental tartar. Nevertheless, to be able to propose the use of the POW as an irrigator solution in Endodontics it is necessary to do further studies to evaluate its cytotoxicity and biocompability.

Evaluating proposed alternative chemical structures to support the design of safer chemicals and products is an important component of EPA's Green Chemistry and Design for the Environment (DfE) Programs. As such, science-based alternatives assessment is essential to support EPA's...

“Increased women’s enrollment in agricultural courses” as one among the strategies when addressing gender issues in the education and training components of agricultural development projects. In this context the study was carried out to ascertain the representation of women and their academic achievement in agricultural education. The study revealed that almost equal representation was found for women in agricultural course and they were also provided better quality education in their schooling, in the form of English medium education and education in private schools. Recent trends for the past four years showed a higher percentage of enrollments of women in agricultural course than men. The growth rate was also higher for the female students. Women also showed a significantly higher percentage of academic achievement than men. These positive indicators provide sufficient signals for equality of women in agricultural course and have positive implications for development of the agricultural sector in future.

We present an explicit and exact boost of a relativistic bound state defined at equal time of the constituents in the Born approximation (lowest order in hbar). To this end, we construct the Poincar\\'e generators of QED and QCD in D=1+1 dimensions, using Gauss' law to express A^0 in terms of the fermion fields in A^1=0 gauge. We determine the fermion-antifermion bound states in the Born approximation as eigenstates of the time and space translation generators P^0 and P^1. The boost operator is combined with a gauge transformation so as to maintain the gauge condition A^1=0 in the new frame. We verify that the boosted state remains an eigenstate of P^0 and P^1 with appropriately transformed eigenvalues and determine the transformation law of the equal-time, relativistic wave function. The shape of the wave function is independent of the CM momentum when expressed in terms of a variable, which is quadratically related to the distance x between the fermions. As a consequence, the Lorentz contraction of the wave ...

Full Text Available The aim of this paper is to propose a model of fiscal equalization in Croatia. This paper tests the hypothesis of a lack of effectiveness of the existing fiscal equalization model compared to a model that would be based on alleviating the difference in the potential to collect revenue from the personal income tax and surtax. Fiscal inequalities of local government units are determined first under the current equalization system by calculating the Gini coefficients and graphically presented with Lorenz curves. Thereafter, a distribution of equalization grants is simulated based on the new (proposed model. The effectiveness of the proposed model in alleviating the fiscal inequalities is determined in relation to the effectiveness of the current equalization system. It was found that the model based on equalizing the difference in the capacity to collect revenue from the personal income tax and surtax alleviates inequalities in fiscal capacities of local government units much better than the existing system at the same cost. The main conclusion is that the fiscal equalization in Croatia should urgently be redesigned in order to improve efficiency and fairness, but also the transparency and credibility of the equalization system.

The objective of this study was conducted to identify the possibility of using Chironomus metallothionein (MT) and vitellogenin (VTG) as biomarkers of stress caused by endocrinedisrupting chemicals (EDCs), heavy metals, herbicides and veterinary antibiotics. We characterized the MT and VTG cDNA in Chironomus riparius and evaluated their mRNA expression profiles following exposure to different environmental pollutants. The gene expression analysis showed that the MT mRNA levels increased significantly after long-term exposure to cadmium (Cd), copper (Cu), Lead (Pb), di(2-ethylhexyl) phthalate (DEHP), and 2,4-dichlorophenoxyacetic acid (2,4-D). Moreover, the VTG mRNA expression increased significantly in C. riparius larvae exposed to BPA, NP, DEHP, Cd, 2,4-D and fenbendazole. Evaluation of the long-term effects of environmental pollutants revealed up regulation of Chironomus MT mRNA in response to DEHP exposure among EDCs, and the level of the VTG mRNA was increased significantly following treatment with Cd and herbicide 2,4-D at all concentrations in a dose-dependent manner. These results indicate that VTG could be used as a potential biomarker of herbicide and Cd as well as EDCs, while MT was a potential biomarker of heavy metals such as Cd, Cu, and Pb in aquatic environments.

Endocrine disrupting chemicals (EDC) in surface water and bed sediment threaten the structure and function of aquatic ecosystems. In natural, remote, and protected surface-water environments where contaminant releases are sporadic, contaminant biodegradation is a fundamental driver of exposure concentration, timing, duration, and, thus, EDC ecological risk. Anthropogenic contaminants, including known and suspected EDC, were detected in surface water and sediment collected from 2 streams and 2 lakes in Rocky Mountains National Park (ROMO). The potential for aerobic EDC biodegradation was assessed in collected sediments using 6 14C-radiolabeled model compounds. Aerobic microbial mineralization of natural (estrone and 17β-estradiol) and synthetic (17α-ethinylestradiol) estrogen was significant at all sites. ROMO bed sediment microbial communities also effectively degraded the xenoestrogens, bisphenol-A and 4-nonylphenol. The same sediment samples exhibited little potential for aerobic biodegradation of triclocarban, however, illustrating the need to assess a wider range of contaminant compounds. The current results support recent concerns over the widespread environmental occurrence of carbanalide antibacterials, like triclocarban and triclosan, and suggest that backcountry use of products containing these compounds should be discouraged.

We present an extension of various free-energy methodologies to determine the chemicalpotential of the solid and liquid phases of a fully-flexible molecule using classical simulation. The methods are applied to the Smith-Bharadwaj atomistic potential representation of cyclotrimethylene trinitramine (RDX), a well-studied energetic material, to accurately determine the solid and liquid phase Gibbs free energies, and the melting point (Tm). We outline an efficient technique to find the absolute chemicalpotential and melting point of a fully-flexible molecule using one set of simulations to compute the solid absolute chemicalpotential and one set of simulations to compute the solid-liquid free energy difference. With this combination, only a handful of simulations are needed, whereby the absolute quantities of the chemicalpotentials are obtained, for use in other property calculations, such as the characterization of crystal polymorphs or the determination of the entropy. Using the LAMMPS molecular simulator, the Frenkel and Ladd and pseudo-supercritical path techniques are adapted to generate 3rd order fits of the solid and liquid chemicalpotentials. Results yield the thermodynamic melting point Tm = 488.75 K at 1.0 atm. We also validate these calculations and compare this melting point to one obtained from a typical superheated simulation technique.

As molecular labels for cells and tissues, fluorescent probes have shaped our understanding of biological structures and processes. However, their capacity for quantitative analysis is limited because photon emission rates from multicolour fluorophores are dissimilar, unstable and often unpredictable, which obscures correlations between measured fluorescence and molecular concentration. Here we introduce a new class of light-emitting quantum dots with tunable and equalized fluorescence brightness across a broad range of colours. The key feature is independent tunability of emission wavelength, extinction coefficient and quantum yield through distinct structural domains in the nanocrystal. Precise tuning eliminates a 100-fold red-to-green brightness mismatch of size-tuned quantum dots at the ensemble and single-particle levels, which substantially improves quantitative imaging accuracy in biological tissue. We anticipate that these materials engineering principles will vastly expand the optical engineering landscape of fluorescent probes, facilitate quantitative multicolour imaging in living tissue and improve colour tuning in light-emitting devices.

Full Text Available The main intent in this paper is to find triples of Rational Pythagorean Triangles (abbr. RPT having equal areas. A new method of solving a2+ab+b2=c2 is to set a=y−1, b=y+1, y∈N−{0,1} and get Pell's equation c2−3y2=1. To solve a2−ab−b2=c2, we set a=12(y+1, b=y−1, y≥2, y∈N and get a corresponding Pell's equation. The infinite number of solutions in Pell's equation gives rise to an infinity of solutions to a2±ab+b2=c2. From this fact the following theorems are proved.

The VirtualToxLab is an in silico technology for estimating the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products. The technology is based on an automated protocol that simulates and quantifies the binding of small molecules towards a series of proteins, known or suspected to trigger adverse effects. The toxic potential, a non-linear function ranging from 0.0 (none) to 1.0 (extreme), is derived from the individual binding affinities of a compound towards currently 16 target proteins: 10 nuclear receptors (androgen, estrogen α, estrogen β, glucocorticoid, liver X, mineralocorticoid, peroxisome proliferator-activated receptor γ, progesterone, thyroid α, and thyroid β), four members of the cytochrome P450 enzyme family (1A2, 2C9, 2D6, and 3A4), a cytosolic transcription factor (aryl hydrocarbon receptor) and a potassium ion channel (hERG). The interface to the technology allows building and uploading molecular structures, viewing and downloading results and, most importantly, rationalizing any prediction at the atomic level by interactively analyzing the binding mode of a compound with its target protein(s) in real-time 3D. The VirtualToxLab has been used to predict the toxic potential for over 2500 compounds: the results are posted on http://www.virtualtoxlab.org. The free platform - the OpenVirtualToxLab - is accessible (in client-server mode) over the Internet. It is free of charge for universities, governmental agencies, regulatory bodies and non-profit organizations.

Biotransformation plays an increasingly important role in the industrial production of fine chemicals due to its high product specificity and low energy requirement. One challenge in biotransformation is the toxicity of substrates and/or products to biocatalytic microorganisms and enzymes. Biofilms are known for their enhanced tolerance of hostile environments compared to planktonic free-living cells. Zymomonas mobilis was used in this study as a model organism to examine the potential of surface-associated biofilms for biotransformation of chemicals into value-added products. Z. mobilis formed a biofilm with a complex three-dimensional architecture comprised of microcolonies with an average thickness of 20 microm, interspersed with water channels. Microscopic analysis and metabolic activity studies revealed that Z. mobilis biofilm cells were more tolerant to the toxic substrate benzaldehyde than planktonic cells were. When exposed to 50 mM benzaldehyde for 1 h, biofilm cells exhibited an average of 45% residual metabolic activity, while planktonic cells were completely inactivated. Three hours of exposure to 30 mM benzaldehyde resulted in sixfold-higher residual metabolic activity in biofilm cells than in planktonic cells. Cells inactivated by benzaldehyde were evenly distributed throughout the biofilm, indicating that the resistance mechanism was different from mass transfer limitation. We also found that enhanced tolerance to benzaldehyde was not due to the conversion of benzaldehyde into less toxic compounds. In the presence of glucose, Z. mobilis biofilms in continuous cultures transformed 10 mM benzaldehyde into benzyl alcohol at a steady rate of 8.11 g (g dry weight)(-1) day(-1) with a 90% molar yield over a 45-h production period.

Various toxic chemicals used in hydraulic fracturing fluids may influence the inherent health risks associated with these operations. This study investigated the possible occupational inhalation exposures and potential risks related to the volatile organic compounds (VOCs) from chemical storage tanks and flowback pits used in hydraulic fracturing. Potential risks were evaluated based on radial distances between 5 m and 180 m from the wells for 23 contaminants with known inhalation reference concentration (RfC) or inhalation unit risks (IUR). Results show that chemicals used in 12.4% of the wells posed a potential acute non-cancer risks for exposure and 0.11% of the wells with may provide chronic non-cancer risks for exposure. Chemicals used in 7.5% of the wells were associated with potential acute cancer risks for exposure. Those chemicals used in 5.8% of the wells may be linked to chronic cancer risks for exposure. While eight organic compounds were associated with acute non-cancer risks for exposure (>1), methanol the major compound in the chemical storage tanks (1.00-45.49) in 7,282 hydraulic fracturing wells. Wells with chemicals additives containing formaldehyde exhibited both acute and chronic cancer risks for exposure with IUR greater than 10(-6), suggesting formaldehyde was the dominant contributor to both types of risks for exposure in hydraulic fracturing. This study also found that due to other existing on-site emission sources of VOCs and the geographically compounded air concentrations from other surrounding wells, chemical emissions data from storage tanks and flowback pits used in this study were lower than reported concentrations from field measurements where higher occupational inhalation risks for exposure may be expected.

Substantive equality encompasses equality of results, opportunity, and human dignity. To implement it requires an incremental approach ranging from voluntary participation to penalties for noncompliance, active participation of all stakeholders, and empowerment of disadvantaged groups. (SK)

This article investigatesthe factors that determine workplace actors’ appeal to social norms of fairness in some situations and what ‘fairness’ is perceived as consisting of. When is a pay level considered as relativity fair, and when is it not? When are contingent pay systems (i.e. pay-for-perfo......This article investigatesthe factors that determine workplace actors’ appeal to social norms of fairness in some situations and what ‘fairness’ is perceived as consisting of. When is a pay level considered as relativity fair, and when is it not? When are contingent pay systems (i.e. pay......-for-performance systems) perceived as fair and when are they not? When can differences in contribution (equity) overrule the social norm of equality? Which contingent reward structure should be applied for teamwork members, if any? Which structure to motivate employees to a continuous search for smarter working...... procedures and solutions? These are central concerns of motivation theory, where rational choice decisions are counterbalanced by endowment effectsor other fairness concerns. Management is placed in a dilemma between what is, e.g., an economically rational structure of incentives, on the one hand, and what...

Purpose We developed a novel magnetic resonance imaging (MRI) technique based on chemical exchange saturation transfer (CEST) for GABA imaging and investigated the concentration-dependent CEST effect ofGABA in a rat model of brain tumor with blood—brain barrier (BBB) disruption. Materials and Methods All MRI studies were performed using a 7.0-T Agilent MRI scanner. Z-spectra for GABA were acquired at 7.0 T, 37°C, and a pH of 7.0 using varying B1 amplitudes. CEST images of phantoms with different concentrations of GABA solutions (pH, 7.0) and other metabolites (glutamine, myoinositol, creatinine, and choline) were collected to investigate the concentration-dependent CEST effect of GABA and the potential contribution from other brain metabolites. CEST maps for GABA in rat brains with tumors were collected at baseline and 50 min, 1.5 h, and 2.0 h after the injection of GABA solution. Results The CEST effect of GABA was observed at approximately 2.75 parts per million(ppm) downfield from bulk water, and this effect increased with an increase in the B1 amplitude and remained steady after the B1 amplitude reached 6.0 μT (255 Hz). The CEST effect of GABA was proportional to the GABA concentration in vitro. CEST imaging of GABA in a rat brain with a tumor and compromised BBB showed a gradual increase in the CEST effect after GABA injection. Conclusion The findings of this study demonstrate the feasibility and potential of CEST MRI with the optimal B1 amplitude, which exhibits excellent spatial and temporal resolutions, to map changes in GABA. PMID:27711138

The Potomac River basin is an area where a high prevalence of abnormalities such as testicular oocytes (TO), skin lesions, and mortality has been observed in smallmouth bass (SMB, Micropterus dolomieu). Previous research documented a variety of chemicals in regional streams, implicating chemical exposure as one plausible explanation for these biological effects. Six stream sites in the Potomac basin (and one out-of-basin reference site) were sampled to provide an assessment of chemicals in these streams. Potential early life-stage exposure to chemicals detected was assessed by collecting samples in and around SMB nesting areas. Target chemicals included those known to be associated with important agricultural and municipal wastewater sources in the Potomac basin. The prevalence and severity of TO in SMB were also measured to determine potential relations between chemistry and biological effects. A total of 39 chemicals were detected at least once in the discrete-water samples, with atrazine, caffeine, deethylatrazine, simazine, and iso-chlorotetracycline being most frequently detected. Of the most frequently detected chemicals, only caffeine was detected in water from the reference site. No biogenic hormones/sterols were detected in the discrete-water samples. In contrast, 100 chemicals (including six biogenic hormones/sterols) were found in a least one passive-water sample, with 25 being detected at all such samples. In addition, 46 chemicals (including seven biogenic hormones/sterols) were found in the bed-sediment samples, with caffeine, cholesterol, indole, para-cresol, and sitosterol detected in all such samples. The number of herbicides detected in discrete-water samples per site had a significant positive relation to TOrank (a nonparametric indicator of TO), with significant positive relations between TOrank and atrazine concentrations in discrete-water samples and to total hormone/sterol concentration in bed-sediment samples. Such significant correlations

We study the thermodynamical properties of black holes when described as gases of indistinguishable punctures with a chemicalpotential. In this picture, which arises from loop quantum gravity, the black hole microstates are defined by finite families of half-integers spins coloring the punctures, and the near-horizon energy measured by quasi-local stationary observers defines the various thermodynamical ensembles. The punctures carry excitations of quantum geometry in the form of quanta of area, and the total horizon area $a_\\text{H}$ is given by the sum of these microscopic contributions. We assume here that the system satisfies the Bose-Einstein statistics, and that each microstate is degenerate with a holographic degeneracy given by $\\exp\\big(\\lambda a_\\text{H}/\\ell_\\text{Pl}^2\\big)$ and $\\lambda>0$. We analyze in detail the thermodynamical properties resulting from these inputs, and in particular compute the grand canonical entropy. We explain why the requirements that the temperature be fixed to the Unr...

The possibility of tailoring membrane surfaces with osteoconductive potential, in particular in biodegradable devices, to create modified biomaterials that stimulate osteoblast response should make them more suitable for clinical use, hopefully enhancing bone regeneration. Bioactive inorganic materials, such as silica, have been suggested to improve the bioactivity of synthetic biopolymers. An in vitro study on HOB human osteoblasts was performed to assess biocompatibility and bioactivity of SiO2 functionalized poly(lactide-co-glycolide) (PLGA) membranes, prior to clinical use. A 15 nm SiO2 layer was deposited by plasma enhanced chemical vapour deposition (PECVD), onto a resorbable PLGA membrane. Samples were characterized by X-ray photoelectron spectroscopy, atomic force microscopy, scanning electron microscopy, and infrared spectroscopy (FT-IR). HOB cells were seeded on sterilized test surfaces where cell morphology, spreading, actin cytoskeletal organization, and focal adhesion expression were assessed. As proved by the FT-IR analysis of samples, the deposition by PECVD of the SiO2 onto the PLGA membrane did not alter the composition and other characteristics of the organic membrane. A temporal and spatial reorganization of cytoskeleton and focal adhesions and morphological changes in response to SiO2 nanolayer were identified in our model. The novedous SiO2 deposition method is compatible with the standard sterilization protocols and reveals as a valuable tool to increase bioactivity of resorbable PLGA membranes. PMID:24883304

In this article we study restoration of chiral symmetry at finite temperature for quark matter with a chiral chemicalpotential, $\\mu_5$, by means of a nonlocal Nambu-Jona-Lasinio model. This model allows to introduce in the simplest way possible a Euclidean momentum, $p_E$, dependent quark mass function which decays (neglecting logarithms) as $1/p_E^2$ for large $p_E$ in agreement with asymptotic behaviour expected in presence of a nonperturbative quark condensate. We show that the momentum dependence of the quark mass function, which has been neglected in all of the previous model studies, drastically affects the dependence of the critical temperature versus $\\mu_5$. We explain this in terms of a natural removal of ultraviolet modes at $T>0$ in the gap equation, as well as of the natural addition of these modes at $T=0$ which help to catalyze chiral symmetry breaking. As a result we find that within this model the critical temperature increases with $\\mu_5$.

This work deals with a statistical description of a thermally driven deconfining phase transition (DPT) from a hadronic gas consisting of massless pions to a color-singlet Quark- Gluon Plasma (QGP), in a finite volume. The thermodynamical approach, within a coexistence model is used to investigate the Quantum Chromo-Dynamics DPT occurring between the two phases, at vanishing chemicalpotential. Considering the color singletness condition for the QGP phase, with massless up and down quarks, the exact total partition function of the studied system is obtained and then employed to calculate mean values of physical quantities, well characterizing the system near the transition. The finite-size effects on the DPT have been investigated through the study of the thermal behavior of the order parameter, the susceptibility and the second cumulant of the probability density. The similarity between the susceptibility and the second cumulant representing the variance is probed for the studied DPT and a parameterization of the variance is proposed for the first time.

We present updated results on chiral phase structure in (2+1)-flavor ($N_f$=2+1) and 3-flavor ($N_f=3$) QCD based on the simulations using Highly Improved Staggered Quarks on lattices with temporal extent $N_\\tau$ =6 at vanishing baryon chemicalpotential. In $N_f$=2+1 QCD we have performed simulations with a strange quark fixed to its physical value and two degenerate light quarks whose values are adjusted to have 5 values of Goldstone pion masses in the region of 160 - 80 MeV in the continuum limit. The universal scaling behavior of chiral condensates as well as chiral susceptibilities is discussed and the tri-critical point is suggested to be located below the physical point, i.e. at smaller than physical strange quark mass. In $N_f$=3 QCD simulations with 6 different masses of 3 degenerate quarks corresponding to the Goldstone pion masses in the region of 230 - 80 MeV have also been performed. Our results suggest that the QCD transition with these values of quark masses is of crossover type and an upper b...

Full Text Available This study was carried out to investigate the oil potential of peanuts for domestic and commercial uses. Peanut oil yield and the physico-chemical properties of extracted oil were investigated on different temperatures (50, 55, 60 and 65 °C and sun drying. Results showed maximum oil yield of 47.2 % at sun drying and lowest values of 37.0 % at 65 °C. Highest and lowest acid values are 25.52 and 5.89 mg/KOH/g at 60 °C and 50 °C respectively. The Free Fatty Acid (FFA content were obtained 12.76 and 2.94 mg/g at 60 °C and 50 °C, while saponification values were 61.71 and 32.25 mg/KOH/g at 60 °C and 50 °C respectively. The highest Peroxide value of 92 mg/KOH/g was recorded at 55 °C which dropped to 43.4 mg/KOH/g at 65 °C. Refractive index (RI and density were not changed significantly (p≤0.05 on all temperatures, while pH was somewhat higher on 50 °C. The moisture content was found lowest up to 3.0 % on 65 °C while highest was 5 % on 50 °C.

Pesticides as well as many other environmental pollutants are considered as risk factors for the initiation and the progression of cancer. In order to evaluate the in vitro effects of chemicals present in the diet, we began by combining viability, real-time cellular impedance and high throughput screening data to identify a concentration "zone of interest" for the six xenobiotics selected: endosulfan, dioxin, carbaryl, carbendazim, p'p'DDE and hydroquinone. We identified a single concentration of each pollutant allowing a modulation of the impedance in the absence of vital changes (nuclear integrity, mitochondrial membrane potential, cell death). Based on the number of observed modulations known to be involved in hepatic homeostasis dysfunction that may lead to cancer progression such as cell cycle and apoptosis regulators, EMT biomarkers and signal transduction pathways, we then ranked the pollutants in terms of their toxicity. Endosulfan, was able to strongly modulate all the studied cellular processes in HepG2 cells, followed by dioxin, then carbendazim. While p,p'DDE, carbaryl and hydroquinone seemed to affect fewer functions, their effects nevertheless warrant close scrutiny. Our in vitro data indicate that these xenobiotics may contribute to the evolution and worsening of hepatocarcinoma, whether via the induction of the EMT process and/or via the deregulation of liver key processes such as cell cycle and resistance to apoptosis.

Full Text Available Dendritic spines are are small membranous protrusions that extend from neuronal dendrites and harbor the majority of excitatory synapses. Increasing evidence has shown that matrix metalloproteinases (MMPs, a family of extracellularly acting and Zn(2+-dependent endopeptidases, are able to rapidly modulate dendritic spine morphology. Spine head protrusions (SHPs are filopodia-like processes that extend from the dendritic spine head, representing a form of postsynaptic structural remodeling in response to altered neuronal activity. Herein, we show that chemically induced long-term potentiation (cLTP in dissociated hippocampal cultures upregulates MMP-9 activity that controls the formation of SHPs. Blocking of MMPs activity or microtubule dynamics abolishes the emergence of SHPs. In addition, autoactive recombinant MMP-9, promotes the formation of SHPs in organotypic hippocampal slices. Furthermore, spines with SHPs gained postsynaptic α-amino-3-hydroxyl-5-methyl-4-isoxazole propionic acid (AMPA receptors upon cLTP and the synaptic delivery of AMPA receptors was controlled by MMPs. The present results strongly imply that MMP-9 is functionally involved in the formation of SHPs and the control of postsynaptic receptor distribution upon cLTP.

Full Text Available The possibility of tailoring membrane surfaces with osteoconductive potential, in particular in biodegradable devices, to create modified biomaterials that stimulate osteoblast response should make them more suitable for clinical use, hopefully enhancing bone regeneration. Bioactive inorganic materials, such as silica, have been suggested to improve the bioactivity of synthetic biopolymers. An in vitro study on HOB human osteoblasts was performed to assess biocompatibility and bioactivity of SiO2 functionalized poly(lactide-co-glycolide (PLGA membranes, prior to clinical use. A 15 nm SiO2 layer was deposited by plasma enhanced chemical vapour deposition (PECVD, onto a resorbable PLGA membrane. Samples were characterized by X-ray photoelectron spectroscopy, atomic force microscopy, scanning electron microscopy, and infrared spectroscopy (FT-IR. HOB cells were seeded on sterilized test surfaces where cell morphology, spreading, actin cytoskeletal organization, and focal adhesion expression were assessed. As proved by the FT-IR analysis of samples, the deposition by PECVD of the SiO2 onto the PLGA membrane did not alter the composition and other characteristics of the organic membrane. A temporal and spatial reorganization of cytoskeleton and focal adhesions and morphological changes in response to SiO2 nanolayer were identified in our model. The novedous SiO2 deposition method is compatible with the standard sterilization protocols and reveals as a valuable tool to increase bioactivity of resorbable PLGA membranes.

Full Text Available Background: Determination of water corrosion indexes is one of the affecting approaches on drinking water management. Corrosion can causes economical problems, reduce the useful life of water facilities, and health damages to consumers. The aim of this study was to survey of chemical quality and determination of the corrosion potential of the water distribution system in Bushehr city. Materials and Methods: In this cross sectional study, the sampling was carried out during one year from 7 stations. Values of Langelier, Ryznar, corrosivity and Puckorius indexes were calculated by using such parameters as pH, total dissolved solids, temperature, permanent and temporary hardness, and alkalinity. Results: The average values for pH, total dissolved solids, temperature, and alkalinity was obtained 7.5, 586.82 mg/L, 66.92 mg/L CaCO3. The corrosion indexes were calculated Langelier 0.28, Ryznar 7.24, corrosivity 12.02, and Puckorius 7.81. Conclusion: Bushehr city water is tends to be slightly scaling based on Ryznar index and corrosive based on other studied indexes. Overall, the water quality was tending to corrosive and, therefore, recommended to use corrosion resistance pipes in water transmission and network or lining the inner wall of pipes or correction the water quality.

Experimental studies were conducted to explain the concept of a real-time wellbore (in)stability logging methodology. The role of the chemicalpotential of drilling fluids on transient pore pressure and time-dependent rock property alterations of shale formations was examined by providing details about a pore pressure transmission (PPT) test. The PPT experiments exposed formation (shale) cores under simulated downhole conditions to various salt solutions and drilling fluids. The main objective was to translate the results of the PPT tests to actual drilling conditions. A 20 per cent w/w calcium chloride solution was exposed to a Pierre II shale under high pressure in the PPT apparatus. The PPT test was used to estimate the impact of a drilling fluid on shale pore pressure. The efficiency of the salt solution/shale system was also estimated. Estimates of the dynamic rock properties were made based on the obtained acoustic data. It was determined that in order to accurately model time-dependent wellbore (in)stability in the field, it is important to calibrate representative shale core response to drilling fluids under realistic in-situ conditions. The 20 per cent w/w calcium chloride solution showed very low membrane efficiency of 4.45 per cent. It was concluded that changes in the shale dynamic rock properties as a function of test fluid exposure can be obtained from the simultaneous acquisition of sonic compression and shear wave velocity data. 12 refs., 5 figs.

The work of formation of a critical nucleus is sometimes written as W=n{\\Delta}{\\mu}+{\\gamma}A. The first term W_{vol}=n{\\Delta}{\\mu} is called the volume term and the second term {\\gamma}A the surface term with {\\gamma} being the interfacial tension and A the area of the nucleus. Nishioka and Kusaka [J. Chem. Phys. 96 (1992) 5370] derived W_{vol}=n{\\Delta}{\\mu} with n=V_{\\beta}/v_{\\beta} and {\\Delta}{\\mu}={\\mu}_{\\beta}(T,p_{\\alpha})-{\\mu}_{\\alpha}(T,p_{\\alpha}) by rewriting W_{vol}=-(p_{\\beta}-p_{\\alpha})V_{\\beta} by integrating the isothermal Gibbs-Duhem relation for an incompressible {\\beta} phase, where {\\alpha} and {\\beta} represent the parent and nucleating phases, V_{\\beta} is the volume of the nucleus, v_{\\beta}, which is constant, the molecular volume of the {\\beta} phase, {\\mu}, T, and p denote the chemicalpotential, the temperature, and the pressure, respectively. We note here that {\\Delta}{\\mu}={\\mu}_{\\beta}(T,p_{\\alpha})-{\\mu}_{\\alpha}(T,p_{\\alpha}) is, in general, not a directly measurable quan...

A question is given on the form n({\\mu}_{\\beta}-{\\mu}_{\\alpha}) for the volume term of work of formation of critical nucleus. Here, n is the number of molecule undergone the phase transition, {\\mu} denotes the chemicalpotential, {\\alpha} and {\\beta} represent the parent and nucleating phases, respectively. In this paper we concentrate phase transition without volume change. We have calculated the volume term in terms of the chemicalpotential difference {\\mu}_{re}-{\\mu}_{eq}$ for this case. Here, {\\mu}_{re} is the chemicalpotential of the reservoir and {\\mu}_{eq} that at the phase transition. We have W_{vol} = -[({\\kappa}_{\\beta}-{\\kappa}_{\\alpha})/(2v_{eq}^2)] ({\\mu}_{re}-{\\mu}_{eq})^2 V_{\\beta} with {\\kappa} denoting the isothermal compressibility, v_{eq} being the molecular volume at the phase transition, V_{\\beta} the volume of the nucleus.

Cooperation and competition are often seen as polar opposites; yet they are not necessarily in opposition. Similarly, quality and elitism are not opposed if the goal of equality is seen as equality of opportunity rather than equality of outcome and the elite are the product of fair competition. (IS)

Full Text Available When the Law on Equality between Sexes (2009 and the National Strategy for Improving the Position of Women and Advancing Gender Equality (2009 were adopted, after a several years of obstruction of proceedings, in Serbia normative prerequisites for the implementation of the gender equality policy and for prevention and sanctioning of all kinds of gender based discrimination were created. In this paper, the author discusses the expected effect of the implementation of the Law on Equality between sexes. In addition, the key argument which restricts its implementation and potential positive effects is explained. The context of the dominate patriarchy and the prevailing human nondevelopment in Serbia does not stimulate neither women nor men, as development actors (manager, worker, trade union, state, to act in the direction to change gender regime and to take responsibility for development of the economy and society.

This report evaluates lignin’s role as a renewable raw material resource. Opportunities that arise from utilizing lignin fit into one of three categories: 1)power, fuel and syngas (generally near-term opportunities) 2) macromolecules (generally medium-term opportunities) 3) aromatics and miscellaneous monomers (long-term opportunities). Biorefineries will receive and process massive amounts of lignin. For this reason, how lignin can be best used to support the economic health of the biorefinery must be defined. An approach that only considers process heat would be shortsighted. Higher value products present economic opportunities and the potential to significantly increase the amount of liquid transportation fuel available from biomass. In this analysis a list of potential uses of lignin was compiled and sorted into “product types” which are broad classifications (listed above as power—fuel—syngas; macromolecules; and aromatics). In the first “product type” (power—fuel—gasification) lignin is used purely as a carbon source and aggressive means are employed to break down its polymeric structure. In the second “product type” (macromolecules) the opposite extreme is considered and advantage of the macromolecular structure imparted by nature is retained in high-molecular weight applications. The third “product type” (aromatics) lies somewhere between the two extremes and employs technologies that would break up lignin’s macromolecular structure but maintain the aromatic nature of the building block molecules. The individual opportunities were evaluated based on their technical difficulty, market, market risk, building block utility, and whether a pure material or a mixture would be produced. Unlike the “Sugars Top 10” report it was difficult to identify the ten best opportunities, however, the potential opportunities fell nicely into near-, medium- and long-term opportunities. Furthermore, the near-, medium- and long-term opportunities

Full Text Available The seed oils from seven Turkish and ten Vietnamese varieties of Citrus fruits were examined for their fatty acid composition, tocopherols and sterol contents. The oil contents of the samples varied between 32.1 g/100 g and 58.8 g/100 g. The major fatty acid of the extracted seed oils was oleic (12.8-70.1%, followed by linoleic (19.5-58.8% and palmitic (5.1-28.3%. Stearic, vaccenic, linolenic and arachidic acids were found at low levels. The total content of vitamin E active compounds in the oils ranged between 0.8 and 21.0 mg/100 g. The predominant isomers were α- and γ-tocopherol, with approximate equal amounts between about 0.4 and 17.5 mg/100 g. The total sterol contents of the oils were found between 1310.54 and 3986.58 mg/kg, with β -sitosterol as the predominant sterol that accounted for more than 70% of the total amount of sterols. Other sterols, campesterol (8.03-15.26%, stigmasterol (2.55-7.69%, ∆5-avenasterol (1.80-5.67%, cholesterol (0.83-2.70% and chlerosterol (0.93-1.78% were detected in most of the oils. The results of the present study indicate that the seed oils of Citrus fruits are considered to be a potential oil source due to their fatty acid composition and important tocopherol and sterol, and might be used for edible applications as well as the production of potential value-added products.

The briefing paper describes current Danish policies, practices and legislation within the area of gender equality. It addresses economic independence, reconciliation policies, participation in decision-making, gender-based violence and trafficking, gender stereotypes, and gender equality...... in development policies. The former liberal-conservative government (2001-2011) has focused on equal opportunities, gender equality as a means to economic growth, voluntary measures and freedom of choice. Increased attention has been paid in recent years to ethnic minorities and to men’s role in gender equality....

One of the important 'hallmarks' of cancer is angiogenesis, which is the process of formation of new blood vessels that are necessary for tumor expansion, invasion and metastasis. Under normal physiological conditions, angiogenesis is well balanced and controlled by endogenous proangiogenic factors and antiangiogenic factors. However, factors produced by cancer cells, cancer stem cells and other cell types in the tumor stroma can disrupt the balance so that the tumor microenvironment favors tumor angiogenesis. These factors include vascular endothelial growth factor, endothelial tissue factor and other membrane bound receptors that mediate multiple intracellular signaling pathways that contribute to tumor angiogenesis. Though environmental exposures to certain chemicals have been found to initiate and promote tumor development, the role of these exposures (particularly to low doses of multiple substances), is largely unknown in relation to tumor angiogenesis. This review summarizes the evidence of the role of environmental chemical bioactivity and exposure in tumor angiogenesis and carcinogenesis. We identify a number of ubiquitous (prototypical) chemicals with disruptive potential that may warrant further investigation given their selectivity for high-throughput screening assay targets associated with proangiogenic pathways. We also consider the cross-hallmark relationships of a number of important angiogenic pathway targets with other cancer hallmarks and we make recommendations for future research. Understanding of the role of low-dose exposure of chemicals with disruptive potential could help us refine our approach to cancer risk assessment, and may ultimately aid in preventing cancer by reducing or eliminating exposures to synergistic mixtures of chemicals with carcinogenic potential.

Full Text Available The inhibition potential of four Quinoxaline derivatives namely 1,4-dihydroquinoxaline-2,3-dione, (3E-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H-one, 1-[(2E-3-oxo-3,4-dihydroquinoxalin-2(1H-ylidene]urea and 1-[(2E-3-oxo-3,4-dihydroquinoxalin-2(1H-ylidene]thiourea have been investigated against mild steel in 1M H2SO4 solution using conventional weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization and atomic absorption spectroscopy. The percentage inhibition efficiency was found to increase with increase in the inhibitor concentration due to the adsorption of the inhibitor molecules on the metal surface. In addition, it was established that the adsorption follows Langmuir adsorption isotherm. Moreover, some thermodynamic data were calculated and discussed. The density functional theory at the B3LYP/6-311G (d,p basis set level was performed for two inhibitors namely 1,4-dihydroquinoxaline-2,3-dione and (3E-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H-one. The quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO, lowest unoccupied molecular orbital energy (ELUMO, energy gap (∆E, dipole moment (µ, softness (σ, hardness (η, electronegativity (χ, Mulliken atomic charges, the fraction of electrons transferred from the inhibitor to the metal surface (∆N and the total energy (TE have been calculated for these compounds. It was found that theoretical data support the experimental results.

The legacy of wildfire is recorded in the geologic record, due to the stability of charcoal. Well-preserved charcoal is abundant in paleo-soils and sediments, documenting paleo-fires affecting even the earliest land plants. The dominant role of fire in shaping the biosphere is evidenced by some 40% of the land surface which is occupied by fire-prone and fire-adapted biomes: boreal forest, savanna, grassland, and Mediterranean shrubland. While fire ecologists appreciate the role that fire played in the evolution of these ecosystems, and climate scientists appreciate the role of these biomes in the regulation of Earth's climate, our understanding of the system of fire-vegetation-climate feedbacks is poor. This knowledge gap exists because we lack tools for evaluating change in fire regimes of the past for which climate proxy records exist. Fire regime is a function of fire frequency and fire intensity. Although fire frequency estimates are available from laminated sediment and tree ring records, tools for estimating paleo-fire intensity are lacking. We have recently developed a chemical proxy for fire intensity that is based upon the molecular structure of charcoal, assessed using solid-state nuclear magnetic resonance (NMR) spectroscopy. The molecular dimensions of aromatic domains in charcoal increased linearly (R2 = 0.9) with the intensity (temperature x duration) of heating. Our initial field-based validation in prescribed fires shows a promising correlation (R2 = 0.7) between the proxy-based estimates and thermistor-based measurements of fire intensity. This presentation will discuss the competencies and potential limitations of this novel proxy.

Extensive testing shows that the current version of the Chemical Mixture Methodology (CMM) is meeting its intended mission to provide conservative estimates of the health effects from exposure to airborne chemical mixtures. However, the current version of the CMM could benefit from several enhancements that are designed to improve its application of Health Code Numbers (HCNs) and employ weighting factors to reduce over conservatism.

Over the past few decades, Asian aquaculture production has intensified rapidly through the adoption of technological advances, and the use of a wide array of chemical and biological products to control sediment and water quality and to treat and prevent disease outbreaks. The use of chemicals in aq

The HepaRG cell line is a promising model system for predicting human hepatotoxicity in part because of the greater capacity to metabolize chemicals than other cell models. We hypothesized that this cell line would be a relevant model for toxicity testing of industrial chemicals....

Lake Bonney is one of numerous permanently ice-covered lakes located in the McMurdo Dry Valleys, Antarctica. The perennial ice cover maintains a chemically stratified water column and unlike other inland bodies of water, largely prevents external input of carbon and nutrients from streams. Biota are exposed to numerous environmental stresses, including year-round severe nutrient deficiency, low temperatures, extreme shade, hypersalinity, and 24-hour darkness during the winter (1). These extreme environmental conditions limit the biota in Lake Bonney almost exclusively to microorganisms (2). Single-celled microbial eukaryotes (called "protists") are important players in global biogeochemical cycling (3) and play important ecological roles in the cycling of carbon in the dry valley lakes, occupying both primary and tertiary roles in the aquatic food web. In the dry valley aquatic food web, protists that fix inorganic carbon (autotrophy) are the major producers of organic carbon for organotrophic organisms (4, 2). Phagotrophic or heterotrophic protists capable of ingesting bacteria and smaller protists act as the top predators in the food web (5). Last, an unknown proportion of the protist population is capable of combined mixotrophic metabolism (6, 7). Mixotrophy in protists involves the ability to combine photosynthetic capability with phagotrophic ingestion of prey microorganisms. This form of mixotrophy differs from mixotrophic metabolism in bacterial species, which generally involves uptake dissolved carbon molecules. There are currently very few protist isolates from permanently ice-capped polar lakes, and studies of protist diversity and ecology in this extreme environment have been limited (8, 4, 9, 10, 5). A better understanding of protist metabolic versatility in the simple dry valley lake food web will aid in the development of models for the role of protists in the global carbon cycle. We employed an enrichment culture approach to isolate potentially

We present a new multimedia chemical fate model (SESAMe) which was developed to assess chemical fate and behaviour across China. We apply the model to quantify the influence of environmental parameters on chemical overall persistence (POV) and long-range transport potential (LRTP) in China, which has extreme diversity in environmental conditions. Sobol sensitivity analysis was used to identify the relative importance of input parameters. Physicochemical properties were identified as more influential than environmental parameters on model output. Interactive effects of environmental parameters on POV and LRTP occur mainly in combination with chemical properties. Hypothetical chemicals and emission data were used to model POV and LRTP for neutral and acidic chemicals with different KOW/DOW, vapour pressure and pKa under different precipitation, wind speed, temperature and soil organic carbon contents (fOC). Generally for POV, precipitation was more influential than the other environmental parameters, whilst temperature and wind speed did not contribute significantly to POV variation; for LRTP, wind speed was more influential than the other environmental parameters, whilst the effects of other environmental parameters relied on specific chemical properties. fOC had a slight effect on POV and LRTP, and higher fOC always increased POV and decreased LRTP. Example case studies were performed on real test chemicals using SESAMe to explore the spatial variability of model output and how environmental properties affect POV and LRTP. Dibenzofuran released to multiple media had higher POV in northwest of Xinjiang, part of Gansu, northeast of Inner Mongolia, Heilongjiang and Jilin. Benzo[a]pyrene released to the air had higher LRTP in south Xinjiang and west Inner Mongolia, whilst acenaphthene had higher LRTP in Tibet and west Inner Mongolia. TCS released into water had higher LRTP in Yellow River and Yangtze River catchments. The initial case studies demonstrated that SESAMe

Part 1 of the present work introduced and evaluated a new approach for the combined chemical and mineral classification of the inorganic matter in coal. The benefit of these classification systems is the use of significant correlations and actual element associations, and well-defined and genetically described mineral classes and species in coal. Potential applications of the chemically and mineralogically categorized coal types and subtypes are discussed in the present part 2. The data show that various technological problems, environmental risks and health concerns of coal use are related directly or indirectly to specific mineral and chemical coal types and subtypes. Furthermore, a concept of 'self-cleaning fuels' also is introduced and developed herein based on mineral coal types. The application of these chemical and mineral classification systems and concept is proposed to both the scientific and industrial community. 54 refs., 1 fig., 3 tabs.

Conclusion: Physico-chemical analysis of honey samples confirmed good quality of honey according to the standards set by European Union Commission and Codex Alimentarius Commission. Evaluation of these honey samples confirms antimicrobial potential of particular types of honeys indigenous to Pakistan.

In the presence of a chemicalpotential, the physics of level crossings leads to singularities at zero temperature, even when the spatial volume is finite. These singularities are smoothed out at a finite temperature but leave behind non-trivial finite size effects which must be understood in order to extract thermodynamic quantities using Monte Carlo methods, particularly close to critical points. We illustrate some of these issues using the classical non-linear O(2) sigma model with a coupling $\\beta$ and chemicalpotential $\\mu$ on a 2+1 dimensional Euclidean lattice. In the conventional formulation this model suffers from a sign problem at non-zero chemicalpotential and hence cannot be studied with the Wolff cluster algorithm. However, when formulated in terms of world-line of particles, the sign problem is absent and the model can be studied efficiently with the "worm algorithm". Using this method we study the finite size effects that arise due to the chemicalpotential and develop an effective quantum ...

textabstractSocial capital is predominantly seen as a public good. Internet communication tends to complement real-world interaction. Therefore, concerns that it might contribute to a decline of social capital seem unfounded. Internet communication can support and enhance communities that to some ex

The quality of water in unsaturated zones and groundwater is affected by the major ions in deicing chemicals applied to roads and highways. The assessment of the environmental effects of highway runoff requires investigations to determine whether other major and trace constituents are mobilized during deicing chemical migration through the unsaturated zone and groundwater. In this regard, groundwater samples were analyzed in February and August 1991, and March, August, and November 1993 at a test site along Route 25 in southeastern Massachusetts. Analyses indicated that concentrations of major and trace chemical constituents of highway runoff in groundwater are substantially higher downgradient than upgradient from the highway.

Full Text Available This paper presents the iterative estimation in turbo equalization process. Turbo equalization is the process of reception in which equalization and decoding are done together, not as separate processes. For the equalizer to work properly, it must receive before equalization accurate information about the value of the channel impulse response. This estimation of channel impulse response is done by transmission of a training sequence known at reception. Knowing both the transmitted and received sequence, it can be calculated estimated value of the estimated the channel impulse response using one of the well-known estimation algorithms. The estimated value can be also iterative recalculated based on the sequence data available at the output of the channel and estimated sequence data coming from turbo equalizer output, thereby refining the obtained results.

Full Text Available There are two ways in which the social ideal of equality has found expression in the law: in the principle of equal treatment and in the principle of non-discrimination. In this article the meaning of these two legal principles is analysed, in order to answer the question to what extent they can be said to contribute to equality in the sense of an equal distribution of collective resources. It is argued that whereas the first just requires decision-making to be rule-based, the second principle demands that rules should be based on sound categorical distinctions. Neither of the two can, however, sensibly be linked to equality as equal distribution. The article concludes that the only way to establish such a link is by adding to the principle of non-discrimination “financial resources” as a suspect ground.

In my research have been interested in exploring tensions between diversity and gender equality from a theoretical and comparative approach, looking at the Nordic welfare, citizenship and gender regimes from a cross-national European perspective. In this key-note presentation I draw on results an....... In the last section I argue that one solution to the new gender equality dilemma posed by increased diversity among women is a simultaneous re-framing of multiculturalism and gender equality....

. Using a structural equation model estimated on a large country sample, we find that trust has a positive effect on both market and net income equality. Larger welfare states lead to higher net equality but neither net income equality nor welfare state size seems to have a causal effect on trust. We...... conclude that while trust facilitates welfare state policies that may reduce net inequality, this decrease in inequality does not increase trust....

reflect upon challenges to gender equality, citizenship, and human rights in their respective societies; it combines theoretical insights with empirically grounded studies. The volume contextualises feminist political theory in China and the Nordic countries and subsequently puts it into a global......This comparative volume examines the ways in which current controversies and political, legal, and social struggles for gender equality raise conceptual questions and challenge our thinking on political theories of equality, citizenship and human rights. Bringing together scholars and activists who...

Mitochondrial dysfunction has been implicated in the pathogenesis of a variety of disorders including cancer, diabetes, and neurodegenerative and cardiovascular diseases. Understanding how different environmental chemicals and drug-like molecules impact mitochondrial function rep...

The presence of corrosive and inhibiting chemicals on the tank walls in the vapor space, arising from the waste supernatant, dictate the type and degree of corrosion that occurs there. An understanding of how waste chemicals are transported to the walls and the affect on vapor species from changing supernatant chemistry (e.g., pH, etc.), are basic to the evaluation of risks and impacts of waste changes on vapor space corrosion (VSC). In order to address these issues the expert panel workshop on double-shell tank (DST) vapor space corrosion testing (RPP-RPT-31129) participants made several recommendations on the future data and modeling needs in the area of DST corrosion. In particular, the drying of vapor phase condensates or supernatants can form salt or other deposits at the carbon steel interface resulting in a chemical composition at the near surface substantially different from that observed directly in the condensates or the supernatants. As a result, over the past three years chemical modeling and experimental studies have been performed on DST supernatants and condensates to predict the changes in chemical composition that might occur as condensates or supernatants equilibrate with the vapor space species and dry at the carbon steel surface. The experimental studies included research on both the chemical changes that occurred as the supernatants dried as well as research on how these chemical changes impact the corrosion of tank steels. The chemical modeling and associated experimental studies were performed at the Pacific Northwest National Laboratory (PNNL) and the research on tank steel corrosion at the Savannah River National Laboratory (SRNL). This report presents a summary of the research conducted at PNNL with special emphasis on the most recent studies conducted in FY10. An overall summary of the project results as well as their broader implications for vapor space corrosion of the DST’s is given at the end of this report.

Full Text Available The paper focuses on equality as a primary principle of human interaction. Human beings have basic needs, physical and mental, the fulfilment of which is necessary for a flourishing life. These needs transfer into so-called fundamental rights. Humans are entitled to a life as conscious, autonomous actors in respect to those needs. In this respect all humans are equal. It is proposed here that equality in this sense promotes a situation from which fundamental rights are derived. Thus equality is primary to and the reason why recognition of fundamental rights cannot be left to the chance of social development.

Lifestyle factors are responsible for a considerable portion of cancer incidence worldwide, but credible estimates from the World Health Organization and the International Agency for Research on Cancer (IARC) suggest that the fraction of cancers attributable to toxic environmental exposures is between 7% and 19%. To explore the hypothesis that low-dose exposures to mixtures of chemicals in the environment may be combining to contribute to environmental carcinogenesis, we reviewed 11 hallmark phenotypes of cancer, multiple priority target sites for disruption in each area and prototypical chemical disruptors for all targets, this included dose-response characterizations, evidence of low-dose effects and cross-hallmark effects for all targets and chemicals. In total, 85 examples of chemicals were reviewed for actions on key pathways/mechanisms related to carcinogenesis. Only 15% (13/85) were found to have evidence of a dose-response threshold, whereas 59% (50/85) exerted low-dose effects. No dose-response information was found for the remaining 26% (22/85). Our analysis suggests that the cumulative effects of individual (non-carcinogenic) chemicals acting on different pathways, and a variety of related systems, organs, tissues and cells could plausibly conspire to produce carcinogenic synergies. Additional basic research on carcinogenesis and research focused on low-dose effects of chemical mixtures needs to be rigorously pursued before the merits of this hypothesis can be further advanced. However, the structure of the World Health Organization International Programme on Chemical Safety ‘Mode of Action’ framework should be revisited as it has inherent weaknesses that are not fully aligned with our current understanding of cancer biology. PMID:26106142